SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa: 1 curr_seq: _CGACGGUGGCCUAUUAAAUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGACGGUGGCCUAUUAAAUAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa: 1 curr_seq: _CGACGGUGGCCUAUUAAAUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGACGGUGGCCUAUUAAAUAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa: 1 curr_seq: _CGACGGUGGCCUAUUAAAUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGACGGUGGCCUAUUAAAUAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa: 1 curr_seq: _CGACGGUGGCCUAUUAAAUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGACGGUGGCCUAUUAAAUAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa: 1 curr_seq: _CGACGGUGGCCUAUUAAAUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGACGGUGGCCUAUUAAAUAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa: 1 curr_seq: _CGACGGUGGCCUAUUAAAUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGACGGUGGCCUAUUAAAUAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa: 1 curr_seq: _CGACGGUGGCCUAUUAAAUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGACGGUGGCCUAUUAAAUAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa: 1 curr_seq: _CGACGGUGGCCUAUUAAAUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGACGGUGGCCUAUUAAAUAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa: 1 curr_seq: _CGACGGUGGCCUAUUAAAUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGACGGUGGCCUAUUAAAUAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9bb48808/inputs/seq.fa: 1 curr_seq: _CGACGGUGGCCUAUUAAAUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGACGGUGGCCUAUUAAAUAGC 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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: -83.666294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.666294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.666294 (E_RNA) where: Base-Base interactions energy: -1.791 where: short stacking energy: -1.791 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -83.666294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.666294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.666294 (E_RNA) where: Base-Base interactions energy: -1.791 where: short stacking energy: -1.791 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -83.666294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.666294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.666294 (E_RNA) where: Base-Base interactions energy: -1.791 where: short stacking energy: -1.791 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -83.666294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.666294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.666294 (E_RNA) where: Base-Base interactions energy: -1.791 where: short stacking energy: -1.791 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -83.666294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.666294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.666294 (E_RNA) where: Base-Base interactions energy: -1.791 where: short stacking energy: -1.791 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -83.666294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.666294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.666294 (E_RNA) where: Base-Base interactions energy: -1.791 where: short stacking energy: -1.791 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -83.666294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.666294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.666294 (E_RNA) where: Base-Base interactions energy: -1.791 where: short stacking energy: -1.791 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -83.666294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.666294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.666294 (E_RNA) where: Base-Base interactions energy: -1.791 where: short stacking energy: -1.791 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -83.666294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.666294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.666294 (E_RNA) where: Base-Base interactions energy: -1.791 where: short stacking energy: -1.791 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -83.666294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.666294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.666294 (E_RNA) where: Base-Base interactions energy: -1.791 where: short stacking energy: -1.791 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -148.400182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.400182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.400182 (E_RNA) where: Base-Base interactions energy: -75.548 where: short stacking energy: -51.986 Base-Backbone interact. energy: -0.143 local terms energy: -72.709035 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -14.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -133.535152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.535152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.535152 (E_RNA) where: Base-Base interactions energy: -67.117 where: short stacking energy: -52.542 Base-Backbone interact. energy: -0.003 local terms energy: -66.415155 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -10.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -121.142180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.142180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.142180 (E_RNA) where: Base-Base interactions energy: -55.563 where: short stacking energy: -44.165 Base-Backbone interact. energy: -0.001 local terms energy: -65.578037 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -114.258406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.258406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.258406 (E_RNA) where: Base-Base interactions energy: -51.575 where: short stacking energy: -51.575 Base-Backbone interact. energy: -0.028 local terms energy: -62.655115 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -11.881 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -106.221904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.221904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.221904 (E_RNA) where: Base-Base interactions energy: -50.821 where: short stacking energy: -40.756 Base-Backbone interact. energy: -0.057 local terms energy: -55.343883 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -116.335106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.335106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.335106 (E_RNA) where: Base-Base interactions energy: -47.622 where: short stacking energy: -45.438 Base-Backbone interact. energy: -0.095 local terms energy: -68.618618 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -91.365072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.365072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.365072 (E_RNA) where: Base-Base interactions energy: -28.167 where: short stacking energy: -24.806 Base-Backbone interact. energy: -0.646 local terms energy: -62.552289 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -3.433 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -102.711417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.711417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.711417 (E_RNA) where: Base-Base interactions energy: -49.104 where: short stacking energy: -35.022 Base-Backbone interact. energy: -0.233 local terms energy: -53.374548 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -9.422 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -5.721 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -85.825873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.825873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.825873 (E_RNA) where: Base-Base interactions energy: -26.073 where: short stacking energy: -26.073 Base-Backbone interact. energy: -0.152 local terms energy: -59.600905 where: bonds (distance) C4'-P energy: -10.520 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -82.895751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.895751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.895751 (E_RNA) where: Base-Base interactions energy: -1.791 where: short stacking energy: -1.791 Base-Backbone interact. energy: -0.000 local terms energy: -81.104265 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -160.335119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.335119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.335119 (E_RNA) where: Base-Base interactions energy: -81.645 where: short stacking energy: -64.135 Base-Backbone interact. energy: -0.019 local terms energy: -78.671906 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -155.566455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.566455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.566455 (E_RNA) where: Base-Base interactions energy: -92.647 where: short stacking energy: -47.025 Base-Backbone interact. energy: 0.438 local terms energy: -63.357516 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -11.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -133.541003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.541003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.541003 (E_RNA) where: Base-Base interactions energy: -65.361 where: short stacking energy: -49.479 Base-Backbone interact. energy: 2.407 local terms energy: -70.586542 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -9.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -148.298592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.298592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.298592 (E_RNA) where: Base-Base interactions energy: -84.316 where: short stacking energy: -49.220 Base-Backbone interact. energy: 0.337 local terms energy: -64.320117 where: bonds (distance) C4'-P energy: -8.512 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -14.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -96.046875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.046875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.046875 (E_RNA) where: Base-Base interactions energy: -37.151 where: short stacking energy: -21.177 Base-Backbone interact. energy: -1.411 local terms energy: -57.485374 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -94.590284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.590284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.590284 (E_RNA) where: Base-Base interactions energy: -31.188 where: short stacking energy: -31.188 Base-Backbone interact. energy: -0.681 local terms energy: -62.720746 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -7.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -91.404136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.404136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.404136 (E_RNA) where: Base-Base interactions energy: -43.024 where: short stacking energy: -25.982 Base-Backbone interact. energy: -0.207 local terms energy: -48.173024 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -1.564 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -89.929898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.929898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.929898 (E_RNA) where: Base-Base interactions energy: -28.585 where: short stacking energy: -28.585 Base-Backbone interact. energy: -0.144 local terms energy: -61.201454 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -86.574549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.574549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.574549 (E_RNA) where: Base-Base interactions energy: -36.248 where: short stacking energy: -18.041 Base-Backbone interact. energy: -0.079 local terms energy: -50.247697 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -5.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -81.517512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.517512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.517512 (E_RNA) where: Base-Base interactions energy: -28.124 where: short stacking energy: -28.035 Base-Backbone interact. energy: -0.098 local terms energy: -53.295131 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -11.754 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -170.233342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.233342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.233342 (E_RNA) where: Base-Base interactions energy: -96.762 where: short stacking energy: -59.212 Base-Backbone interact. energy: -0.008 local terms energy: -73.463197 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -12.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -176.949312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.949312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.949312 (E_RNA) where: Base-Base interactions energy: -103.442 where: short stacking energy: -49.329 Base-Backbone interact. energy: -0.568 local terms energy: -72.939120 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -12.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -134.159075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.159075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.159075 (E_RNA) where: Base-Base interactions energy: -61.522 where: short stacking energy: -41.798 Base-Backbone interact. energy: -0.020 local terms energy: -72.617650 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -122.539399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.539399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.539399 (E_RNA) where: Base-Base interactions energy: -69.443 where: short stacking energy: -33.380 Base-Backbone interact. energy: 1.500 local terms energy: -54.596630 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -3.101 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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -115.262713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.262713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.262713 (E_RNA) where: Base-Base interactions energy: -54.939 where: short stacking energy: -40.770 Base-Backbone interact. energy: -0.098 local terms energy: -60.226166 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -12.259 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -8.678 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: 4 Temperature: 1.150000 Total energy: -89.658963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.658963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.658963 (E_RNA) where: Base-Base interactions energy: -34.399 where: short stacking energy: -33.762 Base-Backbone interact. energy: -0.114 local terms energy: -55.146593 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -93.288875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.288875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.288875 (E_RNA) where: Base-Base interactions energy: -35.178 where: short stacking energy: -35.178 Base-Backbone interact. energy: -0.005 local terms energy: -58.106395 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -5.662 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: -102.608130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.608130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.608130 (E_RNA) where: Base-Base interactions energy: -48.670 where: short stacking energy: -44.806 Base-Backbone interact. energy: -0.038 local terms energy: -53.900857 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -4.423 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -82.713298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.713298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.713298 (E_RNA) where: Base-Base interactions energy: -38.618 where: short stacking energy: -24.179 Base-Backbone interact. energy: -0.607 local terms energy: -43.488061 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -7.676 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: 0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -87.606184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.606184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.606184 (E_RNA) where: Base-Base interactions energy: -36.583 where: short stacking energy: -36.583 Base-Backbone interact. energy: -0.152 local terms energy: -50.871331 where: bonds (distance) C4'-P energy: -9.590 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -150.992744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.992744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.992744 (E_RNA) where: Base-Base interactions energy: -89.254 where: short stacking energy: -42.905 Base-Backbone interact. energy: -0.044 local terms energy: -61.695232 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -6.762 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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -175.614427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.614427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.614427 (E_RNA) where: Base-Base interactions energy: -114.091 where: short stacking energy: -54.195 Base-Backbone interact. energy: -0.454 local terms energy: -61.069349 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -10.968 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -11.916 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: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -156.906057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.906057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.906057 (E_RNA) where: Base-Base interactions energy: -92.002 where: short stacking energy: -42.546 Base-Backbone interact. energy: -1.412 local terms energy: -63.491554 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -4.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -147.321890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.321890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.321890 (E_RNA) where: Base-Base interactions energy: -86.305 where: short stacking energy: -43.010 Base-Backbone interact. energy: -0.047 local terms energy: -60.970222 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -7.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -127.180015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.180015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.180015 (E_RNA) where: Base-Base interactions energy: -74.960 where: short stacking energy: -41.271 Base-Backbone interact. energy: -0.076 local terms energy: -52.143568 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -8.807 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -136.908602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.908602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.908602 (E_RNA) where: Base-Base interactions energy: -72.290 where: short stacking energy: -39.383 Base-Backbone interact. energy: -0.469 local terms energy: -64.148897 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -130.963959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.963959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.963959 (E_RNA) where: Base-Base interactions energy: -82.014 where: short stacking energy: -33.409 Base-Backbone interact. energy: 0.669 local terms energy: -49.618775 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -1.755 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -89.452407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.452407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.452407 (E_RNA) where: Base-Base interactions energy: -42.830 where: short stacking energy: -31.103 Base-Backbone interact. energy: -0.299 local terms energy: -46.323099 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -10.804 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -2.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -96.967999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.967999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.967999 (E_RNA) where: Base-Base interactions energy: -44.047 where: short stacking energy: -26.644 Base-Backbone interact. energy: -0.140 local terms energy: -52.780221 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -88.180551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.180551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.180551 (E_RNA) where: Base-Base interactions energy: -41.554 where: short stacking energy: -34.430 Base-Backbone interact. energy: -0.144 local terms energy: -46.482541 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -5.891 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -6.194 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: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -177.533179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.533179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.533179 (E_RNA) where: Base-Base interactions energy: -124.066 where: short stacking energy: -61.637 Base-Backbone interact. energy: 0.405 local terms energy: -53.872122 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -12.414 flat angles P-C4'-P energy: -4.364 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -159.626377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.626377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.626377 (E_RNA) where: Base-Base interactions energy: -102.714 where: short stacking energy: -47.796 Base-Backbone interact. energy: -0.023 local terms energy: -56.889786 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -0.831 tors. eta vs tors. theta energy: -9.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -165.788500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.788500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.788500 (E_RNA) where: Base-Base interactions energy: -93.648 where: short stacking energy: -45.732 Base-Backbone interact. energy: -0.541 local terms energy: -71.599928 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -8.324 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: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -160.061440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.061440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.061440 (E_RNA) where: Base-Base interactions energy: -101.837 where: short stacking energy: -31.181 Base-Backbone interact. energy: 1.946 local terms energy: -60.170341 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -1.100 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: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -161.843131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.843131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.843131 (E_RNA) where: Base-Base interactions energy: -102.598 where: short stacking energy: -44.384 Base-Backbone interact. energy: -0.402 local terms energy: -58.843440 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -11.537 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -10.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -103.440090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.440090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.440090 (E_RNA) where: Base-Base interactions energy: -44.596 where: short stacking energy: -37.721 Base-Backbone interact. energy: -0.122 local terms energy: -58.722087 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -138.716650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.716650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.716650 (E_RNA) where: Base-Base interactions energy: -72.218 where: short stacking energy: -46.586 Base-Backbone interact. energy: -0.563 local terms energy: -65.935317 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -100.409757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.409757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.409757 (E_RNA) where: Base-Base interactions energy: -47.047 where: short stacking energy: -36.995 Base-Backbone interact. energy: -0.414 local terms energy: -52.948999 where: bonds (distance) C4'-P energy: -8.054 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -92.954527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.954527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.954527 (E_RNA) where: Base-Base interactions energy: -35.797 where: short stacking energy: -33.041 Base-Backbone interact. energy: -0.036 local terms energy: -57.121962 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -4.693 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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -83.575009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.575009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.575009 (E_RNA) where: Base-Base interactions energy: -40.539 where: short stacking energy: -33.457 Base-Backbone interact. energy: -0.640 local terms energy: -42.396410 where: bonds (distance) C4'-P energy: -6.156 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -11.793 flat angles P-C4'-P energy: -5.160 tors. eta vs tors. theta energy: -3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -191.648247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.648247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.648247 (E_RNA) where: Base-Base interactions energy: -113.427 where: short stacking energy: -63.702 Base-Backbone interact. energy: -0.782 local terms energy: -77.438622 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -205.022749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.022749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.022749 (E_RNA) where: Base-Base interactions energy: -126.319 where: short stacking energy: -65.357 Base-Backbone interact. energy: -0.122 local terms energy: -78.581314 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -21.097 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -149.025427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.025427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.025427 (E_RNA) where: Base-Base interactions energy: -81.017 where: short stacking energy: -57.090 Base-Backbone interact. energy: -0.026 local terms energy: -67.982267 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -12.303 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: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -186.886889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.886889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.886889 (E_RNA) where: Base-Base interactions energy: -120.758 where: short stacking energy: -54.312 Base-Backbone interact. energy: -0.044 local terms energy: -66.085332 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -18.846 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: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -144.549139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.549139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.549139 (E_RNA) where: Base-Base interactions energy: -84.440 where: short stacking energy: -49.752 Base-Backbone interact. energy: -0.094 local terms energy: -60.015301 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -11.514 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -10.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -181.402972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.402972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.402972 (E_RNA) where: Base-Base interactions energy: -115.898 where: short stacking energy: -43.781 Base-Backbone interact. energy: -0.440 local terms energy: -65.065652 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -13.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -94.810750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.810750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.810750 (E_RNA) where: Base-Base interactions energy: -41.708 where: short stacking energy: -27.469 Base-Backbone interact. energy: -1.181 local terms energy: -51.921732 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -83.054282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.054282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.054282 (E_RNA) where: Base-Base interactions energy: -24.159 where: short stacking energy: -19.501 Base-Backbone interact. energy: -1.231 local terms energy: -57.664417 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -11.226 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: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -83.296218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.296218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.296218 (E_RNA) where: Base-Base interactions energy: -21.444 where: short stacking energy: -20.703 Base-Backbone interact. energy: -1.283 local terms energy: -60.569241 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -91.850122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.850122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.850122 (E_RNA) where: Base-Base interactions energy: -44.333 where: short stacking energy: -36.338 Base-Backbone interact. energy: -0.532 local terms energy: -46.984801 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -8.971 flat angles C4'-P-C4' energy: -9.532 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -3.675 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: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -205.902097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.902097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.902097 (E_RNA) where: Base-Base interactions energy: -132.748 where: short stacking energy: -67.049 Base-Backbone interact. energy: -0.002 local terms energy: -73.151866 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -4.229 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -177.347380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.347380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.347380 (E_RNA) where: Base-Base interactions energy: -109.146 where: short stacking energy: -55.433 Base-Backbone interact. energy: -0.218 local terms energy: -67.982639 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -14.479 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: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -204.806765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.806765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.806765 (E_RNA) where: Base-Base interactions energy: -128.493 where: short stacking energy: -65.458 Base-Backbone interact. energy: -0.003 local terms energy: -76.311112 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -19.253 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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -128.582752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.582752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.582752 (E_RNA) where: Base-Base interactions energy: -62.290 where: short stacking energy: -51.882 Base-Backbone interact. energy: 0.107 local terms energy: -66.400637 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -185.892717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.892717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.892717 (E_RNA) where: Base-Base interactions energy: -123.433 where: short stacking energy: -54.439 Base-Backbone interact. energy: -0.253 local terms energy: -62.206524 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -3.627 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -125.959374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.959374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.959374 (E_RNA) where: Base-Base interactions energy: -67.237 where: short stacking energy: -44.444 Base-Backbone interact. energy: -0.292 local terms energy: -58.430742 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -10.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -104.368556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.368556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.368556 (E_RNA) where: Base-Base interactions energy: -48.891 where: short stacking energy: -31.129 Base-Backbone interact. energy: -0.136 local terms energy: -55.340937 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -9.587 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -4.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -83.313950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.313950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.313950 (E_RNA) where: Base-Base interactions energy: -39.037 where: short stacking energy: -35.108 Base-Backbone interact. energy: -0.321 local terms energy: -43.956141 where: bonds (distance) C4'-P energy: -9.312 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -9.033 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -1.604 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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -94.960541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.960541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.960541 (E_RNA) where: Base-Base interactions energy: -38.234 where: short stacking energy: -34.870 Base-Backbone interact. energy: 0.527 local terms energy: -57.253827 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -11.311 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: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -90.020631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.020631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.020631 (E_RNA) where: Base-Base interactions energy: -28.538 where: short stacking energy: -28.538 Base-Backbone interact. energy: -0.039 local terms energy: -61.443759 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -4.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -201.975906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.975906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.975906 (E_RNA) where: Base-Base interactions energy: -124.341 where: short stacking energy: -59.235 Base-Backbone interact. energy: -0.002 local terms energy: -77.633001 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -14.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -199.896295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.896295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.896295 (E_RNA) where: Base-Base interactions energy: -123.357 where: short stacking energy: -61.727 Base-Backbone interact. energy: 0.651 local terms energy: -77.190359 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -18.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -179.007114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.007114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.007114 (E_RNA) where: Base-Base interactions energy: -105.032 where: short stacking energy: -59.047 Base-Backbone interact. energy: -0.170 local terms energy: -73.804706 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -13.265 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: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -210.145570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.145570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.145570 (E_RNA) where: Base-Base interactions energy: -141.889 where: short stacking energy: -55.640 Base-Backbone interact. energy: -0.362 local terms energy: -67.895156 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -14.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -113.653298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.653298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.653298 (E_RNA) where: Base-Base interactions energy: -48.749 where: short stacking energy: -34.456 Base-Backbone interact. energy: -0.116 local terms energy: -64.788399 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -12.399 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: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -125.813884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.813884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.813884 (E_RNA) where: Base-Base interactions energy: -68.916 where: short stacking energy: -34.031 Base-Backbone interact. energy: -0.195 local terms energy: -56.702910 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -7.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -106.568057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.568057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.568057 (E_RNA) where: Base-Base interactions energy: -52.214 where: short stacking energy: -34.731 Base-Backbone interact. energy: -0.269 local terms energy: -54.085592 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -92.674693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.674693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.674693 (E_RNA) where: Base-Base interactions energy: -40.890 where: short stacking energy: -29.367 Base-Backbone interact. energy: -0.101 local terms energy: -51.683415 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -8.596 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -82.384576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.384576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.384576 (E_RNA) where: Base-Base interactions energy: -30.506 where: short stacking energy: -29.491 Base-Backbone interact. energy: -0.100 local terms energy: -51.779105 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -82.398680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.398680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.398680 (E_RNA) where: Base-Base interactions energy: -29.054 where: short stacking energy: -22.204 Base-Backbone interact. energy: -1.028 local terms energy: -52.316653 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -7.799 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -211.795297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.795297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.795297 (E_RNA) where: Base-Base interactions energy: -129.252 where: short stacking energy: -55.141 Base-Backbone interact. energy: -0.597 local terms energy: -81.946726 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -204.231286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.231286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.231286 (E_RNA) where: Base-Base interactions energy: -133.519 where: short stacking energy: -67.191 Base-Backbone interact. energy: -0.040 local terms energy: -70.672959 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -210.684568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.684568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.684568 (E_RNA) where: Base-Base interactions energy: -135.282 where: short stacking energy: -69.403 Base-Backbone interact. energy: -0.405 local terms energy: -74.997573 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -22.345 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: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -160.651264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.651264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.651264 (E_RNA) where: Base-Base interactions energy: -93.776 where: short stacking energy: -43.400 Base-Backbone interact. energy: -0.180 local terms energy: -66.694745 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -12.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -119.476960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.476960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.476960 (E_RNA) where: Base-Base interactions energy: -53.271 where: short stacking energy: -42.976 Base-Backbone interact. energy: -0.472 local terms energy: -65.734045 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -101.673841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.673841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.673841 (E_RNA) where: Base-Base interactions energy: -55.556 where: short stacking energy: -19.411 Base-Backbone interact. energy: -0.136 local terms energy: -45.982002 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -10.788 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: 2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -92.245985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.245985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.245985 (E_RNA) where: Base-Base interactions energy: -37.388 where: short stacking energy: -27.765 Base-Backbone interact. energy: -0.126 local terms energy: -54.732472 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -97.896832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.896832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.896832 (E_RNA) where: Base-Base interactions energy: -38.533 where: short stacking energy: -19.789 Base-Backbone interact. energy: -0.159 local terms energy: -59.204620 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -88.519886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.519886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.519886 (E_RNA) where: Base-Base interactions energy: -34.505 where: short stacking energy: -24.913 Base-Backbone interact. energy: 0.201 local terms energy: -54.215989 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: 0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -89.976416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.976416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.976416 (E_RNA) where: Base-Base interactions energy: -40.361 where: short stacking energy: -32.828 Base-Backbone interact. energy: -0.242 local terms energy: -49.373087 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -7.211 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -1.490 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: 11 Temperature: 0.900000 Total energy: -208.545282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.545282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.545282 (E_RNA) where: Base-Base interactions energy: -126.426 where: short stacking energy: -63.955 Base-Backbone interact. energy: -0.010 local terms energy: -82.109143 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -206.239468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.239468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.239468 (E_RNA) where: Base-Base interactions energy: -124.726 where: short stacking energy: -63.213 Base-Backbone interact. energy: -0.519 local terms energy: -80.995333 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -194.909326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.909326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.909326 (E_RNA) where: Base-Base interactions energy: -131.255 where: short stacking energy: -57.426 Base-Backbone interact. energy: -0.166 local terms energy: -63.488488 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -11.338 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -147.603524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.603524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.603524 (E_RNA) where: Base-Base interactions energy: -86.232 where: short stacking energy: -55.864 Base-Backbone interact. energy: -0.196 local terms energy: -61.176201 where: bonds (distance) C4'-P energy: -9.708 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -10.335 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: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -159.152940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.152940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.152940 (E_RNA) where: Base-Base interactions energy: -94.301 where: short stacking energy: -51.660 Base-Backbone interact. energy: -0.105 local terms energy: -64.746854 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -10.452 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: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -124.200790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.200790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.200790 (E_RNA) where: Base-Base interactions energy: -74.320 where: short stacking energy: -40.386 Base-Backbone interact. energy: -0.677 local terms energy: -49.203803 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -11.038 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -122.043800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.043800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.043800 (E_RNA) where: Base-Base interactions energy: -73.462 where: short stacking energy: -37.137 Base-Backbone interact. energy: -0.099 local terms energy: -48.482992 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -9.277 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -7.084 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: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -90.645039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.645039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.645039 (E_RNA) where: Base-Base interactions energy: -33.022 where: short stacking energy: -24.402 Base-Backbone interact. energy: -0.767 local terms energy: -56.856413 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -83.671989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.671989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.671989 (E_RNA) where: Base-Base interactions energy: -26.790 where: short stacking energy: -23.223 Base-Backbone interact. energy: -0.565 local terms energy: -56.317052 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -82.779104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.779104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.779104 (E_RNA) where: Base-Base interactions energy: -35.282 where: short stacking energy: -34.061 Base-Backbone interact. energy: -0.078 local terms energy: -47.418686 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: 1.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -217.139181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.139181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.139181 (E_RNA) where: Base-Base interactions energy: -141.410 where: short stacking energy: -63.613 Base-Backbone interact. energy: -0.014 local terms energy: -75.715580 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -17.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -204.296591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.296591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.296591 (E_RNA) where: Base-Base interactions energy: -128.768 where: short stacking energy: -66.350 Base-Backbone interact. energy: -0.040 local terms energy: -75.488429 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -19.497 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: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -199.914870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.914870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.914870 (E_RNA) where: Base-Base interactions energy: -126.093 where: short stacking energy: -66.718 Base-Backbone interact. energy: -0.104 local terms energy: -73.717696 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -159.206536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.206536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.206536 (E_RNA) where: Base-Base interactions energy: -91.409 where: short stacking energy: -47.184 Base-Backbone interact. energy: -2.938 local terms energy: -64.859593 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -167.631854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.631854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.631854 (E_RNA) where: Base-Base interactions energy: -96.029 where: short stacking energy: -53.780 Base-Backbone interact. energy: -0.008 local terms energy: -71.594666 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -13.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -106.032160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.032160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.032160 (E_RNA) where: Base-Base interactions energy: -41.898 where: short stacking energy: -37.583 Base-Backbone interact. energy: -0.103 local terms energy: -64.030913 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -109.768752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.768752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.768752 (E_RNA) where: Base-Base interactions energy: -51.034 where: short stacking energy: -36.611 Base-Backbone interact. energy: -0.160 local terms energy: -58.574698 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -100.847971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.847971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.847971 (E_RNA) where: Base-Base interactions energy: -38.804 where: short stacking energy: -35.205 Base-Backbone interact. energy: -0.121 local terms energy: -61.923719 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -9.042 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -8.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -83.902671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.902671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.902671 (E_RNA) where: Base-Base interactions energy: -31.843 where: short stacking energy: -31.583 Base-Backbone interact. energy: -0.269 local terms energy: -51.790701 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -11.279 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -4.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -82.102904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.102904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.102904 (E_RNA) where: Base-Base interactions energy: -32.382 where: short stacking energy: -27.311 Base-Backbone interact. energy: -0.984 local terms energy: -48.736525 where: bonds (distance) C4'-P energy: -9.892 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -10.851 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -0.248 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: 13 Temperature: 0.900000 Total energy: -207.611812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.611812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.611812 (E_RNA) where: Base-Base interactions energy: -132.371 where: short stacking energy: -54.133 Base-Backbone interact. energy: 0.159 local terms energy: -75.399864 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -13.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -215.243461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.243461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.243461 (E_RNA) where: Base-Base interactions energy: -133.381 where: short stacking energy: -68.114 Base-Backbone interact. energy: -0.002 local terms energy: -81.860419 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -11.084 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -196.009137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.009137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.009137 (E_RNA) where: Base-Base interactions energy: -125.644 where: short stacking energy: -55.621 Base-Backbone interact. energy: -0.148 local terms energy: -70.217744 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -12.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -175.882502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.882502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.882502 (E_RNA) where: Base-Base interactions energy: -106.479 where: short stacking energy: -59.658 Base-Backbone interact. energy: 3.215 local terms energy: -72.618802 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -12.031 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: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -138.627879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.627879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.627879 (E_RNA) where: Base-Base interactions energy: -75.145 where: short stacking energy: -52.554 Base-Backbone interact. energy: -0.110 local terms energy: -63.372308 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -9.107 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: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -104.190311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.190311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.190311 (E_RNA) where: Base-Base interactions energy: -42.694 where: short stacking energy: -42.694 Base-Backbone interact. energy: -0.021 local terms energy: -61.475000 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -12.314 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -90.602129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.602129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.602129 (E_RNA) where: Base-Base interactions energy: -28.439 where: short stacking energy: -28.166 Base-Backbone interact. energy: -0.126 local terms energy: -62.038019 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -88.976743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.976743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.976743 (E_RNA) where: Base-Base interactions energy: -33.595 where: short stacking energy: -29.866 Base-Backbone interact. energy: -0.196 local terms energy: -55.186326 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -10.762 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -82.630573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.630573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.630573 (E_RNA) where: Base-Base interactions energy: -32.805 where: short stacking energy: -32.805 Base-Backbone interact. energy: 0.282 local terms energy: -50.107988 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -9.650 flat angles P-C4'-P energy: -3.735 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -76.801882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.801882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.801882 (E_RNA) where: Base-Base interactions energy: -33.504 where: short stacking energy: -33.504 Base-Backbone interact. energy: -0.236 local terms energy: -43.061859 where: bonds (distance) C4'-P energy: -10.156 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -9.556 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -4.168 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: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -213.875052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.875052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.875052 (E_RNA) where: Base-Base interactions energy: -133.739 where: short stacking energy: -68.347 Base-Backbone interact. energy: -0.075 local terms energy: -80.061030 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -209.875033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.875033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.875033 (E_RNA) where: Base-Base interactions energy: -127.296 where: short stacking energy: -61.799 Base-Backbone interact. energy: -0.302 local terms energy: -82.277018 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -20.662 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: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -200.964587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.964587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.964587 (E_RNA) where: Base-Base interactions energy: -125.076 where: short stacking energy: -65.321 Base-Backbone interact. energy: -0.018 local terms energy: -75.870627 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -16.627 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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -177.000714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.000714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.000714 (E_RNA) where: Base-Base interactions energy: -113.184 where: short stacking energy: -56.551 Base-Backbone interact. energy: -0.051 local terms energy: -63.765955 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -10.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -130.285531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.285531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.285531 (E_RNA) where: Base-Base interactions energy: -56.964 where: short stacking energy: -55.732 Base-Backbone interact. energy: -0.000 local terms energy: -73.321106 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -124.332480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.332480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.332480 (E_RNA) where: Base-Base interactions energy: -65.093 where: short stacking energy: -38.289 Base-Backbone interact. energy: -0.683 local terms energy: -58.555922 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -99.433881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.433881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.433881 (E_RNA) where: Base-Base interactions energy: -40.110 where: short stacking energy: -35.975 Base-Backbone interact. energy: -0.262 local terms energy: -59.062511 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -95.451420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.451420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.451420 (E_RNA) where: Base-Base interactions energy: -33.094 where: short stacking energy: -28.532 Base-Backbone interact. energy: -0.092 local terms energy: -62.265541 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -92.994080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.994080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.994080 (E_RNA) where: Base-Base interactions energy: -31.852 where: short stacking energy: -29.994 Base-Backbone interact. energy: -0.234 local terms energy: -60.908061 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -6.898 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: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -91.894753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.894753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.894753 (E_RNA) where: Base-Base interactions energy: -43.982 where: short stacking energy: -28.421 Base-Backbone interact. energy: -0.408 local terms energy: -47.504322 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -11.552 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: 0.298 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: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -214.194551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.194551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.194551 (E_RNA) where: Base-Base interactions energy: -132.407 where: short stacking energy: -61.630 Base-Backbone interact. energy: -0.000 local terms energy: -81.787292 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -201.962025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.962025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.962025 (E_RNA) where: Base-Base interactions energy: -127.329 where: short stacking energy: -67.353 Base-Backbone interact. energy: -0.210 local terms energy: -74.423322 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -12.139 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -20.189 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: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -190.301192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.301192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.301192 (E_RNA) where: Base-Base interactions energy: -118.523 where: short stacking energy: -57.602 Base-Backbone interact. energy: -0.032 local terms energy: -71.745463 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -158.201167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.201167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.201167 (E_RNA) where: Base-Base interactions energy: -98.119 where: short stacking energy: -49.277 Base-Backbone interact. energy: -0.724 local terms energy: -59.357887 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -3.581 tors. eta vs tors. theta energy: -10.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -112.488830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.488830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.488830 (E_RNA) where: Base-Base interactions energy: -49.684 where: short stacking energy: -49.684 Base-Backbone interact. energy: -0.021 local terms energy: -62.783321 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -98.624299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.624299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.624299 (E_RNA) where: Base-Base interactions energy: -45.043 where: short stacking energy: -30.915 Base-Backbone interact. energy: -0.024 local terms energy: -53.557031 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -127.905987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.905987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.905987 (E_RNA) where: Base-Base interactions energy: -75.939 where: short stacking energy: -30.396 Base-Backbone interact. energy: 0.671 local terms energy: -52.637576 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -97.598124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.598124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.598124 (E_RNA) where: Base-Base interactions energy: -39.004 where: short stacking energy: -38.901 Base-Backbone interact. energy: -0.102 local terms energy: -58.492776 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -9.304 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -85.199201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.199201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.199201 (E_RNA) where: Base-Base interactions energy: -40.940 where: short stacking energy: -26.433 Base-Backbone interact. energy: -2.482 local terms energy: -41.777747 where: bonds (distance) C4'-P energy: -9.560 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -9.934 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: 1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -75.496192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.496192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.496192 (E_RNA) where: Base-Base interactions energy: -26.349 where: short stacking energy: -25.331 Base-Backbone interact. energy: -0.065 local terms energy: -49.081578 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -11.566 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -212.491031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.491031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.491031 (E_RNA) where: Base-Base interactions energy: -135.242 where: short stacking energy: -66.114 Base-Backbone interact. energy: -1.183 local terms energy: -76.065924 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -19.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -202.644272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.644272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.644272 (E_RNA) where: Base-Base interactions energy: -132.376 where: short stacking energy: -68.872 Base-Backbone interact. energy: -0.211 local terms energy: -70.058018 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -11.468 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -204.326054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.326054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.326054 (E_RNA) where: Base-Base interactions energy: -124.585 where: short stacking energy: -64.549 Base-Backbone interact. energy: 0.278 local terms energy: -80.019211 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -152.446686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.446686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.446686 (E_RNA) where: Base-Base interactions energy: -81.923 where: short stacking energy: -50.797 Base-Backbone interact. energy: -0.327 local terms energy: -70.197196 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -14.359 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: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -110.742254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.742254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.742254 (E_RNA) where: Base-Base interactions energy: -57.602 where: short stacking energy: -42.675 Base-Backbone interact. energy: -0.486 local terms energy: -52.654424 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -113.482488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.482488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.482488 (E_RNA) where: Base-Base interactions energy: -54.300 where: short stacking energy: -29.148 Base-Backbone interact. energy: -0.276 local terms energy: -58.907154 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -105.633005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.633005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.633005 (E_RNA) where: Base-Base interactions energy: -60.972 where: short stacking energy: -40.377 Base-Backbone interact. energy: -0.353 local terms energy: -44.307525 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -4.735 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -9.530 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: 16 Temperature: 1.250000 Total energy: -107.971086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.971086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.971086 (E_RNA) where: Base-Base interactions energy: -48.130 where: short stacking energy: -29.571 Base-Backbone interact. energy: -0.021 local terms energy: -59.819942 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -12.583 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -87.134984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.134984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.134984 (E_RNA) where: Base-Base interactions energy: -40.048 where: short stacking energy: -34.521 Base-Backbone interact. energy: -0.172 local terms energy: -46.915395 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -9.183 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -1.720 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -75.599131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.599131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.599131 (E_RNA) where: Base-Base interactions energy: -27.345 where: short stacking energy: -27.447 Base-Backbone interact. energy: -0.111 local terms energy: -48.142983 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -11.174 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: 1.447 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: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -214.845230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.845230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.845230 (E_RNA) where: Base-Base interactions energy: -131.150 where: short stacking energy: -71.566 Base-Backbone interact. energy: -0.003 local terms energy: -83.692773 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -24.414 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: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -211.782397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.782397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.782397 (E_RNA) where: Base-Base interactions energy: -133.784 where: short stacking energy: -73.105 Base-Backbone interact. energy: -0.002 local terms energy: -77.996217 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -20.102 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: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -198.917700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.917700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.917700 (E_RNA) where: Base-Base interactions energy: -124.745 where: short stacking energy: -57.281 Base-Backbone interact. energy: -0.075 local terms energy: -74.097443 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -163.477510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.477510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.477510 (E_RNA) where: Base-Base interactions energy: -107.305 where: short stacking energy: -51.409 Base-Backbone interact. energy: 5.492 local terms energy: -61.664088 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -10.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -107.590085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.590085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.590085 (E_RNA) where: Base-Base interactions energy: -42.769 where: short stacking energy: -32.051 Base-Backbone interact. energy: -0.075 local terms energy: -64.745696 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -102.319634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.319634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.319634 (E_RNA) where: Base-Base interactions energy: -43.785 where: short stacking energy: -42.648 Base-Backbone interact. energy: -0.289 local terms energy: -58.245754 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -6.499 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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -104.977103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.977103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.977103 (E_RNA) where: Base-Base interactions energy: -51.973 where: short stacking energy: -40.989 Base-Backbone interact. energy: -0.083 local terms energy: -52.921606 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -2.541 tors. eta vs tors. theta energy: -5.585 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: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -103.694795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.694795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.694795 (E_RNA) where: Base-Base interactions energy: -46.893 where: short stacking energy: -32.285 Base-Backbone interact. energy: -0.310 local terms energy: -56.491622 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -10.113 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -15.187 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: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -85.347512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.347512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.347512 (E_RNA) where: Base-Base interactions energy: -28.719 where: short stacking energy: -28.805 Base-Backbone interact. energy: 1.049 local terms energy: -57.676602 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -11.465 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -6.920 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: 17 Temperature: 1.350000 Total energy: -78.337302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.337302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.337302 (E_RNA) where: Base-Base interactions energy: -31.657 where: short stacking energy: -15.934 Base-Backbone interact. energy: -0.503 local terms energy: -46.177614 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -4.757 tors. eta vs tors. theta energy: 4.292 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: 18 Temperature: 0.900000 Total energy: -208.885759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.885759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.885759 (E_RNA) where: Base-Base interactions energy: -137.250 where: short stacking energy: -65.519 Base-Backbone interact. energy: -0.358 local terms energy: -71.277902 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: -21.588 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: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -206.751831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.751831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.751831 (E_RNA) where: Base-Base interactions energy: -120.953 where: short stacking energy: -59.324 Base-Backbone interact. energy: -0.166 local terms energy: -85.632768 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -196.426615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.426615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.426615 (E_RNA) where: Base-Base interactions energy: -126.168 where: short stacking energy: -66.163 Base-Backbone interact. energy: -0.289 local terms energy: -69.969152 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -154.441986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.441986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.441986 (E_RNA) where: Base-Base interactions energy: -91.183 where: short stacking energy: -52.283 Base-Backbone interact. energy: -1.233 local terms energy: -62.026442 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -12.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -103.663041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.663041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.663041 (E_RNA) where: Base-Base interactions energy: -50.799 where: short stacking energy: -42.333 Base-Backbone interact. energy: -0.181 local terms energy: -52.683259 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -10.733 flat angles C4'-P-C4' energy: -10.627 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -110.046643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.046643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.046643 (E_RNA) where: Base-Base interactions energy: -48.921 where: short stacking energy: -47.964 Base-Backbone interact. energy: -0.034 local terms energy: -61.091560 where: bonds (distance) C4'-P energy: -11.054 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -9.632 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: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -92.926802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.926802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.926802 (E_RNA) where: Base-Base interactions energy: -46.007 where: short stacking energy: -34.502 Base-Backbone interact. energy: -0.913 local terms energy: -46.006848 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -10.954 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -4.920 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -93.387292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.387292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.387292 (E_RNA) where: Base-Base interactions energy: -49.047 where: short stacking energy: -34.291 Base-Backbone interact. energy: -0.846 local terms energy: -43.495189 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -0.261 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: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -81.382411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.382411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.382411 (E_RNA) where: Base-Base interactions energy: -33.537 where: short stacking energy: -23.247 Base-Backbone interact. energy: -0.134 local terms energy: -47.711516 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -8.922 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -0.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -79.136148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.136148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.136148 (E_RNA) where: Base-Base interactions energy: -31.265 where: short stacking energy: -27.469 Base-Backbone interact. energy: -0.214 local terms energy: -47.656605 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -8.238 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -211.403388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.403388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.403388 (E_RNA) where: Base-Base interactions energy: -129.885 where: short stacking energy: -62.925 Base-Backbone interact. energy: -0.042 local terms energy: -81.476851 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -21.636 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: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -203.821270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.821270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.821270 (E_RNA) where: Base-Base interactions energy: -134.642 where: short stacking energy: -67.862 Base-Backbone interact. energy: -0.005 local terms energy: -69.174878 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -16.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -193.541949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.541949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.541949 (E_RNA) where: Base-Base interactions energy: -130.667 where: short stacking energy: -63.645 Base-Backbone interact. energy: -0.685 local terms energy: -62.190000 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -4.343 tors. eta vs tors. theta energy: -16.544 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: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -111.415081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.415081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.415081 (E_RNA) where: Base-Base interactions energy: -50.566 where: short stacking energy: -47.459 Base-Backbone interact. energy: -0.214 local terms energy: -60.635337 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -6.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -151.499863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.499863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.499863 (E_RNA) where: Base-Base interactions energy: -93.080 where: short stacking energy: -56.994 Base-Backbone interact. energy: -0.017 local terms energy: -58.402224 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -3.684 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: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -102.269148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.269148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.269148 (E_RNA) where: Base-Base interactions energy: -49.719 where: short stacking energy: -36.042 Base-Backbone interact. energy: -0.202 local terms energy: -52.348190 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -8.595 flat angles P-C4'-P energy: -6.945 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: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -113.174014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.174014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.174014 (E_RNA) where: Base-Base interactions energy: -59.815 where: short stacking energy: -43.835 Base-Backbone interact. energy: -0.147 local terms energy: -53.212535 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -3.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -92.110589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.110589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.110589 (E_RNA) where: Base-Base interactions energy: -41.363 where: short stacking energy: -27.192 Base-Backbone interact. energy: -0.168 local terms energy: -50.579299 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -4.356 tors. eta vs tors. theta energy: -1.644 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: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -91.435081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.435081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.435081 (E_RNA) where: Base-Base interactions energy: -39.236 where: short stacking energy: -35.933 Base-Backbone interact. energy: -0.130 local terms energy: -52.068687 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -83.674449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.674449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.674449 (E_RNA) where: Base-Base interactions energy: -32.030 where: short stacking energy: -21.569 Base-Backbone interact. energy: -0.253 local terms energy: -51.391344 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: 0.269 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: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -217.895162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.895162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.895162 (E_RNA) where: Base-Base interactions energy: -142.907 where: short stacking energy: -70.943 Base-Backbone interact. energy: -0.100 local terms energy: -74.888083 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -220.723226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.723226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.723226 (E_RNA) where: Base-Base interactions energy: -152.570 where: short stacking energy: -70.513 Base-Backbone interact. energy: -0.205 local terms energy: -67.948062 where: bonds (distance) C4'-P energy: -9.803 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -193.186074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.186074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.186074 (E_RNA) where: Base-Base interactions energy: -120.800 where: short stacking energy: -66.188 Base-Backbone interact. energy: -0.002 local terms energy: -72.384072 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -117.378496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.378496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.378496 (E_RNA) where: Base-Base interactions energy: -53.333 where: short stacking energy: -48.842 Base-Backbone interact. energy: -0.090 local terms energy: -63.954909 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -8.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -97.221133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.221133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.221133 (E_RNA) where: Base-Base interactions energy: -41.914 where: short stacking energy: -40.701 Base-Backbone interact. energy: -0.162 local terms energy: -55.144888 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -10.302 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -8.696 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: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -140.927127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.927127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.927127 (E_RNA) where: Base-Base interactions energy: -79.681 where: short stacking energy: -48.790 Base-Backbone interact. energy: -0.014 local terms energy: -61.232542 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -122.000445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.000445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.000445 (E_RNA) where: Base-Base interactions energy: -63.356 where: short stacking energy: -50.427 Base-Backbone interact. energy: -0.420 local terms energy: -58.225043 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -9.844 flat angles C4'-P-C4' energy: -10.128 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -11.309 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: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -94.744265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.744265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.744265 (E_RNA) where: Base-Base interactions energy: -33.319 where: short stacking energy: -30.294 Base-Backbone interact. energy: -0.056 local terms energy: -61.369363 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -6.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -91.026192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.026192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.026192 (E_RNA) where: Base-Base interactions energy: -33.589 where: short stacking energy: -26.517 Base-Backbone interact. energy: -1.271 local terms energy: -56.166000 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -5.836 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: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -72.649247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.649247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.649247 (E_RNA) where: Base-Base interactions energy: -26.746 where: short stacking energy: -20.551 Base-Backbone interact. energy: -0.161 local terms energy: -45.742370 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -2.653 tors. eta vs tors. theta energy: 2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -213.824516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.824516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.824516 (E_RNA) where: Base-Base interactions energy: -130.547 where: short stacking energy: -70.658 Base-Backbone interact. energy: -0.005 local terms energy: -83.272015 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -18.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -228.527700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.527700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.527700 (E_RNA) where: Base-Base interactions energy: -148.602 where: short stacking energy: -65.078 Base-Backbone interact. energy: -0.267 local terms energy: -79.659307 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -18.241 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: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -192.824299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.824299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.824299 (E_RNA) where: Base-Base interactions energy: -121.390 where: short stacking energy: -63.959 Base-Backbone interact. energy: -0.002 local terms energy: -71.431986 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -140.751055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.751055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.751055 (E_RNA) where: Base-Base interactions energy: -74.860 where: short stacking energy: -45.873 Base-Backbone interact. energy: -0.300 local terms energy: -65.591121 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -7.073 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: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -104.051233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.051233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.051233 (E_RNA) where: Base-Base interactions energy: -42.583 where: short stacking energy: -33.990 Base-Backbone interact. energy: -0.335 local terms energy: -61.133417 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -154.116788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.116788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.116788 (E_RNA) where: Base-Base interactions energy: -89.042 where: short stacking energy: -42.727 Base-Backbone interact. energy: -0.112 local terms energy: -64.962939 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -10.835 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: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -95.661317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.661317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.661317 (E_RNA) where: Base-Base interactions energy: -33.892 where: short stacking energy: -22.421 Base-Backbone interact. energy: -0.062 local terms energy: -61.707941 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -11.391 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -12.321 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: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -95.237135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.237135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.237135 (E_RNA) where: Base-Base interactions energy: -41.005 where: short stacking energy: -37.450 Base-Backbone interact. energy: 0.667 local terms energy: -54.898567 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: 0.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -80.256588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.256588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.256588 (E_RNA) where: Base-Base interactions energy: -28.746 where: short stacking energy: -26.970 Base-Backbone interact. energy: -0.486 local terms energy: -51.024581 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -10.894 flat angles C4'-P-C4' energy: -7.611 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -89.044734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.044734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.044734 (E_RNA) where: Base-Base interactions energy: -37.611 where: short stacking energy: -26.755 Base-Backbone interact. energy: 1.461 local terms energy: -52.894833 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -10.122 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -230.604554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.604554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.604554 (E_RNA) where: Base-Base interactions energy: -155.252 where: short stacking energy: -71.335 Base-Backbone interact. energy: -0.340 local terms energy: -75.013443 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -201.424050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.424050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.424050 (E_RNA) where: Base-Base interactions energy: -123.030 where: short stacking energy: -58.157 Base-Backbone interact. energy: -0.071 local terms energy: -78.323422 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -197.968171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.968171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.968171 (E_RNA) where: Base-Base interactions energy: -128.059 where: short stacking energy: -63.139 Base-Backbone interact. energy: -0.012 local terms energy: -69.896805 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -16.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -155.749863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.749863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.749863 (E_RNA) where: Base-Base interactions energy: -87.970 where: short stacking energy: -41.607 Base-Backbone interact. energy: -0.208 local terms energy: -67.571313 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -8.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -131.693695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.693695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.693695 (E_RNA) where: Base-Base interactions energy: -73.726 where: short stacking energy: -28.331 Base-Backbone interact. energy: -0.061 local terms energy: -57.906426 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -5.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -99.661997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.661997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.661997 (E_RNA) where: Base-Base interactions energy: -48.624 where: short stacking energy: -37.861 Base-Backbone interact. energy: -0.083 local terms energy: -50.955058 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -7.351 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -3.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -97.802690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.802690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.802690 (E_RNA) where: Base-Base interactions energy: -49.157 where: short stacking energy: -30.682 Base-Backbone interact. energy: -0.636 local terms energy: -48.010287 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -1.902 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -116.206799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.206799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.206799 (E_RNA) where: Base-Base interactions energy: -65.812 where: short stacking energy: -43.809 Base-Backbone interact. energy: -0.344 local terms energy: -50.050638 where: bonds (distance) C4'-P energy: -4.569 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -93.508169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.508169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.508169 (E_RNA) where: Base-Base interactions energy: -39.627 where: short stacking energy: -35.206 Base-Backbone interact. energy: 0.903 local terms energy: -54.783768 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -11.178 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -79.226591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.226591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.226591 (E_RNA) where: Base-Base interactions energy: -34.557 where: short stacking energy: -22.678 Base-Backbone interact. energy: -0.540 local terms energy: -44.129626 where: bonds (distance) C4'-P energy: -10.096 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: 3.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -244.331505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.331505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.331505 (E_RNA) where: Base-Base interactions energy: -166.878 where: short stacking energy: -68.428 Base-Backbone interact. energy: -0.304 local terms energy: -77.149636 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -213.565186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.565186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.565186 (E_RNA) where: Base-Base interactions energy: -135.769 where: short stacking energy: -72.017 Base-Backbone interact. energy: 0.367 local terms energy: -78.163649 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -203.633413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.633413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.633413 (E_RNA) where: Base-Base interactions energy: -136.636 where: short stacking energy: -67.018 Base-Backbone interact. energy: -0.001 local terms energy: -66.996076 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -12.289 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -144.974022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.974022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.974022 (E_RNA) where: Base-Base interactions energy: -78.893 where: short stacking energy: -52.512 Base-Backbone interact. energy: -0.081 local terms energy: -65.999687 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -9.074 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -134.705545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.705545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.705545 (E_RNA) where: Base-Base interactions energy: -70.160 where: short stacking energy: -45.656 Base-Backbone interact. energy: -0.003 local terms energy: -64.542767 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -12.903 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: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -102.286704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.286704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.286704 (E_RNA) where: Base-Base interactions energy: -48.072 where: short stacking energy: -42.853 Base-Backbone interact. energy: 1.067 local terms energy: -55.281606 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -9.762 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: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -101.206503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.206503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.206503 (E_RNA) where: Base-Base interactions energy: -40.412 where: short stacking energy: -39.349 Base-Backbone interact. energy: -0.282 local terms energy: -60.512351 where: bonds (distance) C4'-P energy: -8.764 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -7.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -85.356443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.356443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.356443 (E_RNA) where: Base-Base interactions energy: -37.397 where: short stacking energy: -31.614 Base-Backbone interact. energy: 0.335 local terms energy: -48.293643 where: bonds (distance) C4'-P energy: -10.281 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -6.480 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: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -97.359238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.359238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.359238 (E_RNA) where: Base-Base interactions energy: -53.212 where: short stacking energy: -25.563 Base-Backbone interact. energy: 0.001 local terms energy: -44.148222 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -7.971 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -78.358224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.358224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.358224 (E_RNA) where: Base-Base interactions energy: -26.685 where: short stacking energy: -25.690 Base-Backbone interact. energy: -1.188 local terms energy: -50.485401 where: bonds (distance) C4'-P energy: -9.986 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: 1.723 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: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -236.184683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.184683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.184683 (E_RNA) where: Base-Base interactions energy: -163.067 where: short stacking energy: -63.792 Base-Backbone interact. energy: -0.141 local terms energy: -72.977004 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -16.157 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: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -207.503400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.503400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.503400 (E_RNA) where: Base-Base interactions energy: -136.780 where: short stacking energy: -72.725 Base-Backbone interact. energy: -0.001 local terms energy: -70.722496 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -203.223809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.223809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.223809 (E_RNA) where: Base-Base interactions energy: -130.578 where: short stacking energy: -67.476 Base-Backbone interact. energy: -0.006 local terms energy: -72.639567 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -138.959146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.959146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.959146 (E_RNA) where: Base-Base interactions energy: -70.463 where: short stacking energy: -42.528 Base-Backbone interact. energy: -1.446 local terms energy: -67.050242 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -8.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -116.325499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.325499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.325499 (E_RNA) where: Base-Base interactions energy: -63.164 where: short stacking energy: -47.435 Base-Backbone interact. energy: -0.028 local terms energy: -53.133920 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -7.309 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -108.541862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.541862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.541862 (E_RNA) where: Base-Base interactions energy: -47.285 where: short stacking energy: -39.107 Base-Backbone interact. energy: -0.021 local terms energy: -61.235738 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -9.597 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: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -116.932282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.932282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.932282 (E_RNA) where: Base-Base interactions energy: -61.561 where: short stacking energy: -38.120 Base-Backbone interact. energy: 0.928 local terms energy: -56.299934 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -8.620 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: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -98.517404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.517404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.517404 (E_RNA) where: Base-Base interactions energy: -46.397 where: short stacking energy: -42.761 Base-Backbone interact. energy: -0.764 local terms energy: -51.357008 where: bonds (distance) C4'-P energy: -9.721 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -5.297 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: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -84.954856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.954856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.954856 (E_RNA) where: Base-Base interactions energy: -28.375 where: short stacking energy: -22.250 Base-Backbone interact. energy: -0.219 local terms energy: -56.361204 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -87.972331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.972331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.972331 (E_RNA) where: Base-Base interactions energy: -39.004 where: short stacking energy: -33.132 Base-Backbone interact. energy: 0.495 local terms energy: -49.462745 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -226.333698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.333698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.333698 (E_RNA) where: Base-Base interactions energy: -144.738 where: short stacking energy: -65.111 Base-Backbone interact. energy: -0.249 local terms energy: -81.346816 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -204.422978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.422978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.422978 (E_RNA) where: Base-Base interactions energy: -132.797 where: short stacking energy: -65.120 Base-Backbone interact. energy: 0.375 local terms energy: -72.000825 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -204.837677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.837677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.837677 (E_RNA) where: Base-Base interactions energy: -126.725 where: short stacking energy: -64.361 Base-Backbone interact. energy: -0.004 local terms energy: -78.108051 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -116.625571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.625571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.625571 (E_RNA) where: Base-Base interactions energy: -50.781 where: short stacking energy: -39.421 Base-Backbone interact. energy: -0.440 local terms energy: -65.404416 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -14.454 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: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -128.709120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.709120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.709120 (E_RNA) where: Base-Base interactions energy: -69.169 where: short stacking energy: -42.065 Base-Backbone interact. energy: -0.161 local terms energy: -59.379685 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -7.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -102.259643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.259643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.259643 (E_RNA) where: Base-Base interactions energy: -38.329 where: short stacking energy: -24.772 Base-Backbone interact. energy: -1.299 local terms energy: -62.631582 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -94.404295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.404295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.404295 (E_RNA) where: Base-Base interactions energy: -41.541 where: short stacking energy: -40.505 Base-Backbone interact. energy: -0.083 local terms energy: -52.779452 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -4.191 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -93.305486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.305486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.305486 (E_RNA) where: Base-Base interactions energy: -43.813 where: short stacking energy: -34.791 Base-Backbone interact. energy: -0.082 local terms energy: -49.410408 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -10.150 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -78.986779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.986779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.986779 (E_RNA) where: Base-Base interactions energy: -28.573 where: short stacking energy: -27.161 Base-Backbone interact. energy: -0.280 local terms energy: -50.133309 where: bonds (distance) C4'-P energy: -9.936 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -1.961 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: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -77.891065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.891065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.891065 (E_RNA) where: Base-Base interactions energy: -36.495 where: short stacking energy: -22.824 Base-Backbone interact. energy: -0.865 local terms energy: -40.531400 where: bonds (distance) C4'-P energy: -8.633 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: 0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -216.546257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.546257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.546257 (E_RNA) where: Base-Base interactions energy: -134.519 where: short stacking energy: -71.120 Base-Backbone interact. energy: -0.000 local terms energy: -82.027305 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -23.507 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: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -211.612284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.612284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.612284 (E_RNA) where: Base-Base interactions energy: -133.788 where: short stacking energy: -64.515 Base-Backbone interact. energy: 0.444 local terms energy: -78.268014 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -22.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -201.965247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.965247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.965247 (E_RNA) where: Base-Base interactions energy: -125.520 where: short stacking energy: -57.721 Base-Backbone interact. energy: 0.189 local terms energy: -76.634356 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -17.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -125.638890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.638890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.638890 (E_RNA) where: Base-Base interactions energy: -62.185 where: short stacking energy: -62.185 Base-Backbone interact. energy: -0.003 local terms energy: -63.451136 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -16.467 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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -98.981154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.981154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.981154 (E_RNA) where: Base-Base interactions energy: -43.280 where: short stacking energy: -38.251 Base-Backbone interact. energy: 0.851 local terms energy: -56.552231 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -101.104262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.104262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.104262 (E_RNA) where: Base-Base interactions energy: -50.389 where: short stacking energy: -44.676 Base-Backbone interact. energy: -0.157 local terms energy: -50.558232 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -92.226646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.226646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.226646 (E_RNA) where: Base-Base interactions energy: -36.603 where: short stacking energy: -36.590 Base-Backbone interact. energy: -0.083 local terms energy: -55.541147 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -11.544 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -101.615078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.615078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.615078 (E_RNA) where: Base-Base interactions energy: -40.044 where: short stacking energy: -34.896 Base-Backbone interact. energy: -0.266 local terms energy: -61.305511 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -82.705153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.705153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.705153 (E_RNA) where: Base-Base interactions energy: -32.102 where: short stacking energy: -23.755 Base-Backbone interact. energy: -1.252 local terms energy: -49.350967 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: 3.536 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: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -79.886728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.886728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.886728 (E_RNA) where: Base-Base interactions energy: -35.117 where: short stacking energy: -31.984 Base-Backbone interact. energy: 3.959 local terms energy: -48.728894 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -216.455213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.455213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.455213 (E_RNA) where: Base-Base interactions energy: -139.266 where: short stacking energy: -64.373 Base-Backbone interact. energy: -0.017 local terms energy: -77.172024 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -212.627922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.627922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.627922 (E_RNA) where: Base-Base interactions energy: -144.699 where: short stacking energy: -71.911 Base-Backbone interact. energy: -0.008 local terms energy: -67.920518 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -16.000 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: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -209.320309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.320309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.320309 (E_RNA) where: Base-Base interactions energy: -129.090 where: short stacking energy: -63.782 Base-Backbone interact. energy: -0.100 local terms energy: -80.130703 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -115.151777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.151777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.151777 (E_RNA) where: Base-Base interactions energy: -53.782 where: short stacking energy: -53.145 Base-Backbone interact. energy: -0.773 local terms energy: -60.597300 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -108.542434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.542434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.542434 (E_RNA) where: Base-Base interactions energy: -42.649 where: short stacking energy: -42.649 Base-Backbone interact. energy: -0.053 local terms energy: -65.840060 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -105.317727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.317727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.317727 (E_RNA) where: Base-Base interactions energy: -40.673 where: short stacking energy: -39.782 Base-Backbone interact. energy: -0.787 local terms energy: -63.857769 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -100.456557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.456557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.456557 (E_RNA) where: Base-Base interactions energy: -46.148 where: short stacking energy: -33.358 Base-Backbone interact. energy: -0.039 local terms energy: -54.269207 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -8.553 flat angles P-C4'-P energy: -6.976 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: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -100.012229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.012229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.012229 (E_RNA) where: Base-Base interactions energy: -47.836 where: short stacking energy: -35.602 Base-Backbone interact. energy: -0.111 local terms energy: -52.066075 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -3.163 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: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -96.652199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.652199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.652199 (E_RNA) where: Base-Base interactions energy: -38.411 where: short stacking energy: -22.640 Base-Backbone interact. energy: -0.128 local terms energy: -58.112912 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -5.247 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: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -85.440939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.440939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.440939 (E_RNA) where: Base-Base interactions energy: -35.568 where: short stacking energy: -31.017 Base-Backbone interact. energy: -0.121 local terms energy: -49.751686 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -6.892 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: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -210.237301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.237301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.237301 (E_RNA) where: Base-Base interactions energy: -129.783 where: short stacking energy: -66.336 Base-Backbone interact. energy: -0.030 local terms energy: -80.424521 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -217.451405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.451405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.451405 (E_RNA) where: Base-Base interactions energy: -136.473 where: short stacking energy: -60.004 Base-Backbone interact. energy: -0.608 local terms energy: -80.369893 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -203.650455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.650455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.650455 (E_RNA) where: Base-Base interactions energy: -125.059 where: short stacking energy: -66.896 Base-Backbone interact. energy: -0.202 local terms energy: -78.389782 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -163.347362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.347362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.347362 (E_RNA) where: Base-Base interactions energy: -97.651 where: short stacking energy: -50.418 Base-Backbone interact. energy: -0.006 local terms energy: -65.690059 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -135.051245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.051245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.051245 (E_RNA) where: Base-Base interactions energy: -75.752 where: short stacking energy: -49.282 Base-Backbone interact. energy: -0.470 local terms energy: -58.829086 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -10.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -108.442560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.442560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.442560 (E_RNA) where: Base-Base interactions energy: -46.389 where: short stacking energy: -42.875 Base-Backbone interact. energy: -0.152 local terms energy: -61.901498 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -8.485 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -8.773 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: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -102.722227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.722227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.722227 (E_RNA) where: Base-Base interactions energy: -38.585 where: short stacking energy: -38.585 Base-Backbone interact. energy: -0.104 local terms energy: -64.033485 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -8.957 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: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -88.285439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.285439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.285439 (E_RNA) where: Base-Base interactions energy: -36.575 where: short stacking energy: -27.218 Base-Backbone interact. energy: -0.955 local terms energy: -50.755452 where: bonds (distance) C4'-P energy: -10.032 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: 4.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -91.317836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.317836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.317836 (E_RNA) where: Base-Base interactions energy: -41.253 where: short stacking energy: -39.603 Base-Backbone interact. energy: -0.234 local terms energy: -49.830595 where: bonds (distance) C4'-P energy: -8.579 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -78.014131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.014131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.014131 (E_RNA) where: Base-Base interactions energy: -32.324 where: short stacking energy: -23.210 Base-Backbone interact. energy: -0.067 local terms energy: -45.623946 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -219.274937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.274937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.274937 (E_RNA) where: Base-Base interactions energy: -137.577 where: short stacking energy: -65.009 Base-Backbone interact. energy: -0.525 local terms energy: -81.173003 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -211.420315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.420315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.420315 (E_RNA) where: Base-Base interactions energy: -131.976 where: short stacking energy: -73.375 Base-Backbone interact. energy: -0.006 local terms energy: -79.437956 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -23.640 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: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -215.406232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.406232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.406232 (E_RNA) where: Base-Base interactions energy: -141.403 where: short stacking energy: -59.914 Base-Backbone interact. energy: -1.087 local terms energy: -72.916031 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -201.256525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.256525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.256525 (E_RNA) where: Base-Base interactions energy: -127.653 where: short stacking energy: -47.915 Base-Backbone interact. energy: -0.678 local terms energy: -72.925547 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -13.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -112.310708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.310708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.310708 (E_RNA) where: Base-Base interactions energy: -55.818 where: short stacking energy: -29.138 Base-Backbone interact. energy: -0.803 local terms energy: -55.689957 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -94.405091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.405091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.405091 (E_RNA) where: Base-Base interactions energy: -38.448 where: short stacking energy: -30.318 Base-Backbone interact. energy: -0.139 local terms energy: -55.818210 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -11.583 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -1.086 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: 29 Temperature: 1.200000 Total energy: -95.123164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.123164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.123164 (E_RNA) where: Base-Base interactions energy: -40.406 where: short stacking energy: -36.310 Base-Backbone interact. energy: 0.204 local terms energy: -54.921452 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -10.851 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -96.755032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.755032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.755032 (E_RNA) where: Base-Base interactions energy: -40.104 where: short stacking energy: -40.104 Base-Backbone interact. energy: -0.091 local terms energy: -56.559833 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -10.021 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -5.327 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: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -80.350517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.350517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.350517 (E_RNA) where: Base-Base interactions energy: -27.993 where: short stacking energy: -21.672 Base-Backbone interact. energy: -0.102 local terms energy: -52.255863 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: 4.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -84.091879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.091879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.091879 (E_RNA) where: Base-Base interactions energy: -28.215 where: short stacking energy: -23.125 Base-Backbone interact. energy: -0.605 local terms energy: -55.272159 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -10.140 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -213.020653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.020653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.020653 (E_RNA) where: Base-Base interactions energy: -142.546 where: short stacking energy: -58.567 Base-Backbone interact. energy: -0.259 local terms energy: -70.215176 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -18.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -206.172559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.172559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.172559 (E_RNA) where: Base-Base interactions energy: -130.953 where: short stacking energy: -77.870 Base-Backbone interact. energy: -0.000 local terms energy: -75.219298 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -4.808 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: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -193.634430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.634430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.634430 (E_RNA) where: Base-Base interactions energy: -117.035 where: short stacking energy: -56.154 Base-Backbone interact. energy: -0.992 local terms energy: -75.607458 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -187.997023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.997023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.997023 (E_RNA) where: Base-Base interactions energy: -117.812 where: short stacking energy: -59.268 Base-Backbone interact. energy: -0.106 local terms energy: -70.079106 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -118.773823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.773823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.773823 (E_RNA) where: Base-Base interactions energy: -61.786 where: short stacking energy: -54.153 Base-Backbone interact. energy: -0.199 local terms energy: -56.788011 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -11.163 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: -7.294 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: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -96.568382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.568382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.568382 (E_RNA) where: Base-Base interactions energy: -39.708 where: short stacking energy: -23.085 Base-Backbone interact. energy: -0.027 local terms energy: -56.833069 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -11.475 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: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -92.192809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.192809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.192809 (E_RNA) where: Base-Base interactions energy: -37.840 where: short stacking energy: -34.517 Base-Backbone interact. energy: 0.106 local terms energy: -54.459154 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -5.321 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: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -93.030845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.030845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.030845 (E_RNA) where: Base-Base interactions energy: -38.675 where: short stacking energy: -38.675 Base-Backbone interact. energy: -0.118 local terms energy: -54.238261 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -8.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -85.493339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.493339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.493339 (E_RNA) where: Base-Base interactions energy: -27.452 where: short stacking energy: -27.731 Base-Backbone interact. energy: -0.484 local terms energy: -57.557566 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -88.504194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.504194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.504194 (E_RNA) where: Base-Base interactions energy: -37.505 where: short stacking energy: -23.215 Base-Backbone interact. energy: -0.249 local terms energy: -50.750428 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -219.008445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.008445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.008445 (E_RNA) where: Base-Base interactions energy: -147.070 where: short stacking energy: -66.936 Base-Backbone interact. energy: -0.124 local terms energy: -71.814485 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -202.874974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.874974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.874974 (E_RNA) where: Base-Base interactions energy: -128.875 where: short stacking energy: -62.731 Base-Backbone interact. energy: -0.001 local terms energy: -73.998541 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -214.305662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.305662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.305662 (E_RNA) where: Base-Base interactions energy: -141.533 where: short stacking energy: -63.009 Base-Backbone interact. energy: -0.276 local terms energy: -72.496680 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -194.748462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.748462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.748462 (E_RNA) where: Base-Base interactions energy: -125.304 where: short stacking energy: -61.631 Base-Backbone interact. energy: -0.334 local terms energy: -69.109838 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -109.007550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.007550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.007550 (E_RNA) where: Base-Base interactions energy: -59.970 where: short stacking energy: -32.001 Base-Backbone interact. energy: -0.184 local terms energy: -48.853450 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -4.029 tors. eta vs tors. theta energy: -4.908 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: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -150.878895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.878895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.878895 (E_RNA) where: Base-Base interactions energy: -94.575 where: short stacking energy: -40.002 Base-Backbone interact. energy: -0.966 local terms energy: -55.337775 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -10.396 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -111.416230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.416230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.416230 (E_RNA) where: Base-Base interactions energy: -45.455 where: short stacking energy: -45.455 Base-Backbone interact. energy: -0.058 local terms energy: -65.903392 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -9.055 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -13.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -94.344304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.344304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.344304 (E_RNA) where: Base-Base interactions energy: -44.164 where: short stacking energy: -38.546 Base-Backbone interact. energy: -0.302 local terms energy: -49.878698 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -10.740 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -87.421648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.421648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.421648 (E_RNA) where: Base-Base interactions energy: -36.659 where: short stacking energy: -34.890 Base-Backbone interact. energy: -0.011 local terms energy: -50.751478 where: bonds (distance) C4'-P energy: -10.737 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -82.317324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.317324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.317324 (E_RNA) where: Base-Base interactions energy: -28.948 where: short stacking energy: -22.977 Base-Backbone interact. energy: -0.190 local terms energy: -53.179309 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -9.736 flat angles P-C4'-P energy: -5.802 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -219.280127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.280127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.280127 (E_RNA) where: Base-Base interactions energy: -134.610 where: short stacking energy: -64.485 Base-Backbone interact. energy: -0.778 local terms energy: -83.891818 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -19.033 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: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -204.091002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.091002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.091002 (E_RNA) where: Base-Base interactions energy: -119.643 where: short stacking energy: -63.702 Base-Backbone interact. energy: -2.026 local terms energy: -82.421756 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -18.795 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: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -209.803311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.803311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.803311 (E_RNA) where: Base-Base interactions energy: -134.597 where: short stacking energy: -70.927 Base-Backbone interact. energy: 1.636 local terms energy: -76.841949 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -195.681159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.681159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.681159 (E_RNA) where: Base-Base interactions energy: -125.770 where: short stacking energy: -52.641 Base-Backbone interact. energy: -0.276 local terms energy: -69.635176 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -18.007 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: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -177.053120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.053120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.053120 (E_RNA) where: Base-Base interactions energy: -117.192 where: short stacking energy: -53.603 Base-Backbone interact. energy: -0.140 local terms energy: -59.721308 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -3.225 tors. eta vs tors. theta energy: -12.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -113.358561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.358561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.358561 (E_RNA) where: Base-Base interactions energy: -51.572 where: short stacking energy: -47.437 Base-Backbone interact. energy: -0.023 local terms energy: -61.763868 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -9.780 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: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -88.873569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.873569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.873569 (E_RNA) where: Base-Base interactions energy: -38.548 where: short stacking energy: -29.713 Base-Backbone interact. energy: -0.298 local terms energy: -50.027282 where: bonds (distance) C4'-P energy: -8.376 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -6.559 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: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -93.919383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.919383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.919383 (E_RNA) where: Base-Base interactions energy: -30.428 where: short stacking energy: -27.006 Base-Backbone interact. energy: 0.264 local terms energy: -63.756005 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -96.121998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.121998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.121998 (E_RNA) where: Base-Base interactions energy: -38.360 where: short stacking energy: -38.346 Base-Backbone interact. energy: -0.096 local terms energy: -57.665881 where: bonds (distance) C4'-P energy: -10.776 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -6.396 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: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -112.274141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.274141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.274141 (E_RNA) where: Base-Base interactions energy: -59.927 where: short stacking energy: -41.872 Base-Backbone interact. energy: -0.133 local terms energy: -52.214525 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -8.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -221.069991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.069991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.069991 (E_RNA) where: Base-Base interactions energy: -140.277 where: short stacking energy: -72.006 Base-Backbone interact. energy: -0.001 local terms energy: -80.791292 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -9.696 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: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -211.601431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.601431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.601431 (E_RNA) where: Base-Base interactions energy: -129.097 where: short stacking energy: -67.950 Base-Backbone interact. energy: -0.722 local terms energy: -81.782162 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -201.229518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.229518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.229518 (E_RNA) where: Base-Base interactions energy: -135.180 where: short stacking energy: -62.285 Base-Backbone interact. energy: -0.913 local terms energy: -65.136525 where: bonds (distance) C4'-P energy: -8.584 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -202.111321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.111321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.111321 (E_RNA) where: Base-Base interactions energy: -129.605 where: short stacking energy: -62.852 Base-Backbone interact. energy: -0.168 local terms energy: -72.338150 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -19.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -197.613236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.613236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.613236 (E_RNA) where: Base-Base interactions energy: -128.522 where: short stacking energy: -62.174 Base-Backbone interact. energy: -0.299 local terms energy: -68.792039 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -20.183 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: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -103.172126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.172126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.172126 (E_RNA) where: Base-Base interactions energy: -44.174 where: short stacking energy: -44.174 Base-Backbone interact. energy: -0.026 local terms energy: -58.972440 where: bonds (distance) C4'-P energy: -9.659 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -11.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -94.686571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.686571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.686571 (E_RNA) where: Base-Base interactions energy: -45.466 where: short stacking energy: -35.536 Base-Backbone interact. energy: 0.018 local terms energy: -49.238620 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -1.009 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -102.845004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.845004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.845004 (E_RNA) where: Base-Base interactions energy: -49.991 where: short stacking energy: -39.675 Base-Backbone interact. energy: 0.600 local terms energy: -53.453334 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -93.440105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.440105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.440105 (E_RNA) where: Base-Base interactions energy: -40.981 where: short stacking energy: -34.211 Base-Backbone interact. energy: 0.930 local terms energy: -53.389668 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -7.320 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: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -81.303372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.303372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.303372 (E_RNA) where: Base-Base interactions energy: -38.184 where: short stacking energy: -27.455 Base-Backbone interact. energy: 0.447 local terms energy: -43.566287 where: bonds (distance) C4'-P energy: -7.324 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -10.308 flat angles P-C4'-P energy: -8.575 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: 34 Temperature: 0.900000 Total energy: -214.035113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.035113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.035113 (E_RNA) where: Base-Base interactions energy: -132.258 where: short stacking energy: -72.678 Base-Backbone interact. energy: -0.002 local terms energy: -81.775125 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -20.912 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: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -199.230405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.230405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.230405 (E_RNA) where: Base-Base interactions energy: -125.774 where: short stacking energy: -57.974 Base-Backbone interact. energy: -0.247 local terms energy: -73.208797 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -16.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -201.058693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.058693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.058693 (E_RNA) where: Base-Base interactions energy: -131.156 where: short stacking energy: -58.625 Base-Backbone interact. energy: -0.041 local terms energy: -69.862007 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -6.370 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: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -171.703363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.703363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.703363 (E_RNA) where: Base-Base interactions energy: -108.018 where: short stacking energy: -45.060 Base-Backbone interact. energy: -0.125 local terms energy: -63.559520 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -12.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -187.488457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.488457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.488457 (E_RNA) where: Base-Base interactions energy: -118.244 where: short stacking energy: -59.659 Base-Backbone interact. energy: -0.014 local terms energy: -69.230255 where: bonds (distance) C4'-P energy: -10.863 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -20.164 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: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -114.163337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.163337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.163337 (E_RNA) where: Base-Base interactions energy: -60.527 where: short stacking energy: -43.078 Base-Backbone interact. energy: -0.012 local terms energy: -53.624253 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -109.757502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.757502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.757502 (E_RNA) where: Base-Base interactions energy: -47.518 where: short stacking energy: -33.348 Base-Backbone interact. energy: -1.151 local terms energy: -61.088544 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -4.211 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: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -102.926139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.926139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.926139 (E_RNA) where: Base-Base interactions energy: -44.525 where: short stacking energy: -29.460 Base-Backbone interact. energy: -1.058 local terms energy: -57.342387 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -11.429 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -82.827223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.827223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.827223 (E_RNA) where: Base-Base interactions energy: -35.306 where: short stacking energy: -32.946 Base-Backbone interact. energy: -0.272 local terms energy: -47.248796 where: bonds (distance) C4'-P energy: -9.026 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -10.504 flat angles P-C4'-P energy: -3.298 tors. eta vs tors. theta energy: -9.428 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: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -77.143095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.143095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.143095 (E_RNA) where: Base-Base interactions energy: -46.128 where: short stacking energy: -27.919 Base-Backbone interact. energy: -0.320 local terms energy: -30.694618 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -10.640 flat angles C4'-P-C4' energy: -1.597 flat angles P-C4'-P energy: -9.252 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: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -216.223408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.223408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.223408 (E_RNA) where: Base-Base interactions energy: -141.434 where: short stacking energy: -68.558 Base-Backbone interact. energy: 0.336 local terms energy: -75.125459 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -20.297 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: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -206.462531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.462531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.462531 (E_RNA) where: Base-Base interactions energy: -128.546 where: short stacking energy: -64.465 Base-Backbone interact. energy: -0.123 local terms energy: -77.793364 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -20.392 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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -202.347434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.347434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.347434 (E_RNA) where: Base-Base interactions energy: -136.200 where: short stacking energy: -62.397 Base-Backbone interact. energy: -1.075 local terms energy: -65.071824 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -14.140 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: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -190.904912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.904912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.904912 (E_RNA) where: Base-Base interactions energy: -114.739 where: short stacking energy: -58.626 Base-Backbone interact. energy: -0.548 local terms energy: -75.617183 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -177.352799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.352799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.352799 (E_RNA) where: Base-Base interactions energy: -108.448 where: short stacking energy: -51.647 Base-Backbone interact. energy: 0.733 local terms energy: -69.638244 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -128.252496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.252496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.252496 (E_RNA) where: Base-Base interactions energy: -69.426 where: short stacking energy: -43.359 Base-Backbone interact. energy: -0.002 local terms energy: -58.824210 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -103.591805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.591805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.591805 (E_RNA) where: Base-Base interactions energy: -44.120 where: short stacking energy: -30.431 Base-Backbone interact. energy: -0.049 local terms energy: -59.423012 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -10.469 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: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -88.272840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.272840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.272840 (E_RNA) where: Base-Base interactions energy: -34.985 where: short stacking energy: -34.468 Base-Backbone interact. energy: -0.686 local terms energy: -52.602265 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -84.282790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.282790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.282790 (E_RNA) where: Base-Base interactions energy: -33.324 where: short stacking energy: -30.929 Base-Backbone interact. energy: -1.023 local terms energy: -49.936314 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -85.198953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.198953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.198953 (E_RNA) where: Base-Base interactions energy: -31.188 where: short stacking energy: -26.801 Base-Backbone interact. energy: -1.066 local terms energy: -52.944131 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -213.885382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.885382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.885382 (E_RNA) where: Base-Base interactions energy: -137.330 where: short stacking energy: -63.759 Base-Backbone interact. energy: -0.011 local terms energy: -76.545042 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -7.389 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: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -200.497612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.497612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.497612 (E_RNA) where: Base-Base interactions energy: -126.122 where: short stacking energy: -52.675 Base-Backbone interact. energy: 0.778 local terms energy: -75.152856 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -17.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -190.729036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.729036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.729036 (E_RNA) where: Base-Base interactions energy: -112.863 where: short stacking energy: -59.582 Base-Backbone interact. energy: -0.022 local terms energy: -77.844767 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -15.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -199.247604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.247604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.247604 (E_RNA) where: Base-Base interactions energy: -123.071 where: short stacking energy: -63.716 Base-Backbone interact. energy: -0.922 local terms energy: -75.255379 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -10.725 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -178.498385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.498385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.498385 (E_RNA) where: Base-Base interactions energy: -116.765 where: short stacking energy: -49.683 Base-Backbone interact. energy: -0.871 local terms energy: -60.861971 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -10.324 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -10.179 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: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -100.758352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.758352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.758352 (E_RNA) where: Base-Base interactions energy: -40.156 where: short stacking energy: -40.156 Base-Backbone interact. energy: -0.148 local terms energy: -60.454069 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -8.780 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: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -88.329601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.329601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.329601 (E_RNA) where: Base-Base interactions energy: -36.555 where: short stacking energy: -31.009 Base-Backbone interact. energy: -0.160 local terms energy: -51.614908 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -96.368753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.368753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.368753 (E_RNA) where: Base-Base interactions energy: -45.649 where: short stacking energy: -30.455 Base-Backbone interact. energy: 0.747 local terms energy: -51.466111 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -80.530835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.530835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.530835 (E_RNA) where: Base-Base interactions energy: -24.765 where: short stacking energy: -24.765 Base-Backbone interact. energy: -0.034 local terms energy: -55.731123 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -8.170 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -4.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -88.639292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.639292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.639292 (E_RNA) where: Base-Base interactions energy: -31.183 where: short stacking energy: -29.635 Base-Backbone interact. energy: -0.145 local terms energy: -57.311960 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -11.014 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -1.515 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: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -221.172948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.172948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.172948 (E_RNA) where: Base-Base interactions energy: -140.479 where: short stacking energy: -71.021 Base-Backbone interact. energy: -0.001 local terms energy: -80.692358 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -24.272 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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -205.814583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.814583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.814583 (E_RNA) where: Base-Base interactions energy: -131.425 where: short stacking energy: -65.855 Base-Backbone interact. energy: -0.052 local terms energy: -74.336897 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -189.777464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.777464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.777464 (E_RNA) where: Base-Base interactions energy: -126.242 where: short stacking energy: -64.265 Base-Backbone interact. energy: 2.769 local terms energy: -66.305271 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -195.069159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.069159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.069159 (E_RNA) where: Base-Base interactions energy: -122.223 where: short stacking energy: -59.362 Base-Backbone interact. energy: -0.055 local terms energy: -72.791086 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -13.513 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: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -183.730231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.730231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.730231 (E_RNA) where: Base-Base interactions energy: -114.574 where: short stacking energy: -50.547 Base-Backbone interact. energy: 0.639 local terms energy: -69.795489 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -7.165 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: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -101.071196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.071196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.071196 (E_RNA) where: Base-Base interactions energy: -42.149 where: short stacking energy: -42.149 Base-Backbone interact. energy: 1.256 local terms energy: -60.178146 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -104.464486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.464486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.464486 (E_RNA) where: Base-Base interactions energy: -54.065 where: short stacking energy: -32.500 Base-Backbone interact. energy: -0.154 local terms energy: -50.245417 where: bonds (distance) C4'-P energy: -8.541 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -3.312 tors. eta vs tors. theta energy: -7.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -92.222652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.222652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.222652 (E_RNA) where: Base-Base interactions energy: -30.667 where: short stacking energy: -30.967 Base-Backbone interact. energy: -0.002 local terms energy: -61.552957 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -3.467 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: 37 Temperature: 1.300000 Total energy: -82.954297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.954297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.954297 (E_RNA) where: Base-Base interactions energy: -26.625 where: short stacking energy: -21.772 Base-Backbone interact. energy: -0.231 local terms energy: -56.098295 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -83.990430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.990430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.990430 (E_RNA) where: Base-Base interactions energy: -34.560 where: short stacking energy: -34.560 Base-Backbone interact. energy: -0.030 local terms energy: -49.400920 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: 0.152 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: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -216.594188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.594188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.594188 (E_RNA) where: Base-Base interactions energy: -135.112 where: short stacking energy: -67.918 Base-Backbone interact. energy: -0.656 local terms energy: -80.826238 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -225.888922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.888922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.888922 (E_RNA) where: Base-Base interactions energy: -148.531 where: short stacking energy: -67.465 Base-Backbone interact. energy: -0.280 local terms energy: -77.077481 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -204.260820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.260820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.260820 (E_RNA) where: Base-Base interactions energy: -130.411 where: short stacking energy: -64.121 Base-Backbone interact. energy: 0.508 local terms energy: -74.357910 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -16.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -193.000405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.000405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.000405 (E_RNA) where: Base-Base interactions energy: -127.378 where: short stacking energy: -61.193 Base-Backbone interact. energy: -0.004 local terms energy: -65.618256 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -19.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -193.751312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.751312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.751312 (E_RNA) where: Base-Base interactions energy: -127.960 where: short stacking energy: -49.528 Base-Backbone interact. energy: -0.122 local terms energy: -65.668886 where: bonds (distance) C4'-P energy: -9.880 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -14.314 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: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -114.250983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.250983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.250983 (E_RNA) where: Base-Base interactions energy: -45.918 where: short stacking energy: -43.280 Base-Backbone interact. energy: -0.140 local terms energy: -68.192281 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -9.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -94.679950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.679950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.679950 (E_RNA) where: Base-Base interactions energy: -37.056 where: short stacking energy: -37.056 Base-Backbone interact. energy: -0.077 local terms energy: -57.547132 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -10.237 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -3.288 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: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -111.555786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.555786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.555786 (E_RNA) where: Base-Base interactions energy: -55.550 where: short stacking energy: -35.949 Base-Backbone interact. energy: -0.432 local terms energy: -55.573345 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -7.676 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: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -77.734683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.734683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.734683 (E_RNA) where: Base-Base interactions energy: -34.065 where: short stacking energy: -33.814 Base-Backbone interact. energy: 0.597 local terms energy: -44.266906 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -11.649 flat angles P-C4'-P energy: -6.493 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: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -91.106759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.106759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.106759 (E_RNA) where: Base-Base interactions energy: -35.163 where: short stacking energy: -33.331 Base-Backbone interact. energy: -0.117 local terms energy: -55.826783 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -5.534 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: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -208.331099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.331099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.331099 (E_RNA) where: Base-Base interactions energy: -126.435 where: short stacking energy: -69.186 Base-Backbone interact. energy: 0.401 local terms energy: -82.297839 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -206.546592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.546592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.546592 (E_RNA) where: Base-Base interactions energy: -131.588 where: short stacking energy: -56.761 Base-Backbone interact. energy: -0.163 local terms energy: -74.794896 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -199.401930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.401930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.401930 (E_RNA) where: Base-Base interactions energy: -136.521 where: short stacking energy: -54.330 Base-Backbone interact. energy: -0.545 local terms energy: -62.335373 where: bonds (distance) C4'-P energy: -8.677 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -14.866 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: 39 Temperature: 1.050000 Total energy: -184.516184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.516184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.516184 (E_RNA) where: Base-Base interactions energy: -115.453 where: short stacking energy: -56.181 Base-Backbone interact. energy: -0.027 local terms energy: -69.036373 where: bonds (distance) C4'-P energy: -7.668 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -174.843510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.843510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.843510 (E_RNA) where: Base-Base interactions energy: -110.895 where: short stacking energy: -50.975 Base-Backbone interact. energy: 2.517 local terms energy: -66.465579 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -9.675 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -16.265 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: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -101.460889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.460889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.460889 (E_RNA) where: Base-Base interactions energy: -44.675 where: short stacking energy: -44.675 Base-Backbone interact. energy: -0.110 local terms energy: -56.676050 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -9.511 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -7.134 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: 39 Temperature: 1.200000 Total energy: -96.318656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.318656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.318656 (E_RNA) where: Base-Base interactions energy: -34.897 where: short stacking energy: -34.166 Base-Backbone interact. energy: -0.048 local terms energy: -61.373871 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -8.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -88.584715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.584715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.584715 (E_RNA) where: Base-Base interactions energy: -35.969 where: short stacking energy: -30.276 Base-Backbone interact. energy: -0.159 local terms energy: -52.456227 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -10.702 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -94.332740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.332740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.332740 (E_RNA) where: Base-Base interactions energy: -34.597 where: short stacking energy: -34.597 Base-Backbone interact. energy: -0.007 local terms energy: -59.728784 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -6.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -88.108148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.108148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.108148 (E_RNA) where: Base-Base interactions energy: -33.951 where: short stacking energy: -26.556 Base-Backbone interact. energy: -0.043 local terms energy: -54.114409 where: bonds (distance) C4'-P energy: -10.626 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -3.696 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: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -210.327120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.327120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.327120 (E_RNA) where: Base-Base interactions energy: -136.457 where: short stacking energy: -66.779 Base-Backbone interact. energy: -0.057 local terms energy: -73.813276 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -201.067593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.067593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.067593 (E_RNA) where: Base-Base interactions energy: -131.385 where: short stacking energy: -59.914 Base-Backbone interact. energy: -0.267 local terms energy: -69.415680 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -196.554528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.554528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.554528 (E_RNA) where: Base-Base interactions energy: -129.402 where: short stacking energy: -55.326 Base-Backbone interact. energy: -2.830 local terms energy: -64.322328 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -15.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -190.464426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.464426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.464426 (E_RNA) where: Base-Base interactions energy: -121.090 where: short stacking energy: -58.724 Base-Backbone interact. energy: -0.128 local terms energy: -69.246917 where: bonds (distance) C4'-P energy: -10.466 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -122.450331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.450331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.450331 (E_RNA) where: Base-Base interactions energy: -69.228 where: short stacking energy: -53.739 Base-Backbone interact. energy: -0.084 local terms energy: -53.138325 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -11.227 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -3.670 tors. eta vs tors. theta energy: -10.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -199.144426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.144426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.144426 (E_RNA) where: Base-Base interactions energy: -129.402 where: short stacking energy: -61.376 Base-Backbone interact. energy: -0.360 local terms energy: -69.382597 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -21.020 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: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -86.209547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.209547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.209547 (E_RNA) where: Base-Base interactions energy: -30.323 where: short stacking energy: -30.323 Base-Backbone interact. energy: -0.042 local terms energy: -55.845090 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -89.495287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.495287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.495287 (E_RNA) where: Base-Base interactions energy: -37.825 where: short stacking energy: -34.013 Base-Backbone interact. energy: -0.008 local terms energy: -51.661951 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -87.668852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.668852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.668852 (E_RNA) where: Base-Base interactions energy: -32.016 where: short stacking energy: -32.295 Base-Backbone interact. energy: -0.183 local terms energy: -55.469775 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -1.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -92.917443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.917443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.917443 (E_RNA) where: Base-Base interactions energy: -29.721 where: short stacking energy: -29.721 Base-Backbone interact. energy: 0.778 local terms energy: -63.974960 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -6.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -213.505159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.505159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.505159 (E_RNA) where: Base-Base interactions energy: -129.536 where: short stacking energy: -68.343 Base-Backbone interact. energy: -0.067 local terms energy: -83.902236 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -20.629 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: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -215.214438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.214438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.214438 (E_RNA) where: Base-Base interactions energy: -138.877 where: short stacking energy: -73.433 Base-Backbone interact. energy: -2.662 local terms energy: -73.676195 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -211.210173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.210173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.210173 (E_RNA) where: Base-Base interactions energy: -137.740 where: short stacking energy: -56.916 Base-Backbone interact. energy: -0.507 local terms energy: -72.963721 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -16.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -178.443963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.443963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.443963 (E_RNA) where: Base-Base interactions energy: -115.662 where: short stacking energy: -46.559 Base-Backbone interact. energy: -1.270 local terms energy: -61.512068 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -6.554 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -11.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -106.338192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.338192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.338192 (E_RNA) where: Base-Base interactions energy: -42.746 where: short stacking energy: -40.237 Base-Backbone interact. energy: -0.182 local terms energy: -63.409473 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -5.893 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: 41 Temperature: 1.150000 Total energy: -190.708817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.708817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.708817 (E_RNA) where: Base-Base interactions energy: -119.462 where: short stacking energy: -65.423 Base-Backbone interact. energy: -0.006 local terms energy: -71.240856 where: bonds (distance) C4'-P energy: -10.780 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -86.558161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.558161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.558161 (E_RNA) where: Base-Base interactions energy: -30.284 where: short stacking energy: -30.123 Base-Backbone interact. energy: -0.099 local terms energy: -56.174992 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: 0.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -82.549265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.549265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.549265 (E_RNA) where: Base-Base interactions energy: -31.720 where: short stacking energy: -30.760 Base-Backbone interact. energy: -0.035 local terms energy: -50.794719 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -91.623573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.623573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.623573 (E_RNA) where: Base-Base interactions energy: -30.050 where: short stacking energy: -28.637 Base-Backbone interact. energy: -0.034 local terms energy: -61.539493 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -7.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -79.576289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.576289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.576289 (E_RNA) where: Base-Base interactions energy: -26.161 where: short stacking energy: -18.631 Base-Backbone interact. energy: -0.253 local terms energy: -53.161483 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -198.125030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.125030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.125030 (E_RNA) where: Base-Base interactions energy: -130.230 where: short stacking energy: -63.180 Base-Backbone interact. energy: -0.050 local terms energy: -67.845147 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -13.225 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: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -210.709048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.709048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.709048 (E_RNA) where: Base-Base interactions energy: -128.930 where: short stacking energy: -67.261 Base-Backbone interact. energy: -0.231 local terms energy: -81.548053 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -20.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -208.175492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.175492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.175492 (E_RNA) where: Base-Base interactions energy: -131.224 where: short stacking energy: -55.239 Base-Backbone interact. energy: -0.338 local terms energy: -76.613003 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -181.562530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.562530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.562530 (E_RNA) where: Base-Base interactions energy: -113.748 where: short stacking energy: -43.604 Base-Backbone interact. energy: -0.477 local terms energy: -67.337336 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -195.236876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.236876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.236876 (E_RNA) where: Base-Base interactions energy: -121.340 where: short stacking energy: -56.290 Base-Backbone interact. energy: -0.164 local terms energy: -73.732643 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -121.994898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.994898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.994898 (E_RNA) where: Base-Base interactions energy: -52.611 where: short stacking energy: -51.042 Base-Backbone interact. energy: -0.090 local terms energy: -69.293882 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -10.473 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: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -91.155535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.155535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.155535 (E_RNA) where: Base-Base interactions energy: -45.436 where: short stacking energy: -31.324 Base-Backbone interact. energy: -0.087 local terms energy: -45.632666 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -2.977 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -84.680418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.680418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.680418 (E_RNA) where: Base-Base interactions energy: -38.175 where: short stacking energy: -24.318 Base-Backbone interact. energy: -0.362 local terms energy: -46.143448 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: 3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -85.737059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.737059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.737059 (E_RNA) where: Base-Base interactions energy: -33.032 where: short stacking energy: -28.157 Base-Backbone interact. energy: -0.281 local terms energy: -52.423594 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -84.678110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.678110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.678110 (E_RNA) where: Base-Base interactions energy: -30.411 where: short stacking energy: -29.205 Base-Backbone interact. energy: -0.474 local terms energy: -53.793058 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -11.389 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: 0.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -186.997110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.997110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.997110 (E_RNA) where: Base-Base interactions energy: -121.160 where: short stacking energy: -50.777 Base-Backbone interact. energy: -0.412 local terms energy: -65.425348 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -7.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -210.728322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.728322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.728322 (E_RNA) where: Base-Base interactions energy: -136.181 where: short stacking energy: -55.051 Base-Backbone interact. energy: -0.203 local terms energy: -74.343743 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -14.915 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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -206.715665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.715665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.715665 (E_RNA) where: Base-Base interactions energy: -126.298 where: short stacking energy: -69.643 Base-Backbone interact. energy: -0.001 local terms energy: -80.416553 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -203.513757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.513757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.513757 (E_RNA) where: Base-Base interactions energy: -131.055 where: short stacking energy: -67.745 Base-Backbone interact. energy: -0.099 local terms energy: -72.359146 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -193.262176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.262176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.262176 (E_RNA) where: Base-Base interactions energy: -117.575 where: short stacking energy: -65.701 Base-Backbone interact. energy: -0.146 local terms energy: -75.541935 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -89.780000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.780000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.780000 (E_RNA) where: Base-Base interactions energy: -32.039 where: short stacking energy: -29.209 Base-Backbone interact. energy: 0.578 local terms energy: -58.319181 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -8.825 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: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -93.893986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.893986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.893986 (E_RNA) where: Base-Base interactions energy: -38.429 where: short stacking energy: -29.893 Base-Backbone interact. energy: -0.434 local terms energy: -55.030983 where: bonds (distance) C4'-P energy: -10.442 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -2.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -100.138773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.138773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.138773 (E_RNA) where: Base-Base interactions energy: -37.360 where: short stacking energy: -37.360 Base-Backbone interact. energy: -0.195 local terms energy: -62.583516 where: bonds (distance) C4'-P energy: -10.909 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -6.667 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: 43 Temperature: 1.300000 Total energy: -82.329643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.329643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.329643 (E_RNA) where: Base-Base interactions energy: -36.008 where: short stacking energy: -19.657 Base-Backbone interact. energy: -0.217 local terms energy: -46.104687 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -10.921 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -79.678884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.678884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.678884 (E_RNA) where: Base-Base interactions energy: -29.959 where: short stacking energy: -18.917 Base-Backbone interact. energy: -0.454 local terms energy: -49.266160 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -11.811 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -211.253016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.253016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.253016 (E_RNA) where: Base-Base interactions energy: -142.913 where: short stacking energy: -44.618 Base-Backbone interact. energy: -0.035 local terms energy: -68.305500 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -10.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -195.498681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.498681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.498681 (E_RNA) where: Base-Base interactions energy: -113.684 where: short stacking energy: -63.554 Base-Backbone interact. energy: -0.029 local terms energy: -81.785819 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -17.158 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: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -201.853903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.853903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.853903 (E_RNA) where: Base-Base interactions energy: -129.689 where: short stacking energy: -65.878 Base-Backbone interact. energy: 0.829 local terms energy: -72.994359 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -187.716961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.716961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.716961 (E_RNA) where: Base-Base interactions energy: -118.602 where: short stacking energy: -54.835 Base-Backbone interact. energy: -0.046 local terms energy: -69.068862 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -11.950 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -13.024 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: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -180.882550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.882550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.882550 (E_RNA) where: Base-Base interactions energy: -119.488 where: short stacking energy: -54.695 Base-Backbone interact. energy: -0.091 local terms energy: -61.303335 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -11.996 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -13.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -100.212353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.212353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.212353 (E_RNA) where: Base-Base interactions energy: -42.632 where: short stacking energy: -42.632 Base-Backbone interact. energy: -0.021 local terms energy: -57.559445 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -91.111407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.111407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.111407 (E_RNA) where: Base-Base interactions energy: -30.989 where: short stacking energy: -30.989 Base-Backbone interact. energy: -0.015 local terms energy: -60.106923 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -90.021589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.021589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.021589 (E_RNA) where: Base-Base interactions energy: -34.052 where: short stacking energy: -34.052 Base-Backbone interact. energy: -0.031 local terms energy: -55.937913 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -77.306742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.306742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.306742 (E_RNA) where: Base-Base interactions energy: -23.030 where: short stacking energy: -19.171 Base-Backbone interact. energy: -0.348 local terms energy: -53.929370 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -1.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -84.906820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.906820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.906820 (E_RNA) where: Base-Base interactions energy: -31.329 where: short stacking energy: -22.594 Base-Backbone interact. energy: -0.193 local terms energy: -53.384324 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -9.275 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -1.313 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: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -214.240435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.240435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.240435 (E_RNA) where: Base-Base interactions energy: -136.255 where: short stacking energy: -64.804 Base-Backbone interact. energy: -0.328 local terms energy: -77.656916 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -204.956848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.956848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.956848 (E_RNA) where: Base-Base interactions energy: -126.621 where: short stacking energy: -63.795 Base-Backbone interact. energy: -0.001 local terms energy: -78.334898 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -189.374041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.374041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.374041 (E_RNA) where: Base-Base interactions energy: -119.820 where: short stacking energy: -54.558 Base-Backbone interact. energy: 0.908 local terms energy: -70.462094 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -185.518133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.518133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.518133 (E_RNA) where: Base-Base interactions energy: -115.601 where: short stacking energy: -57.248 Base-Backbone interact. energy: -0.103 local terms energy: -69.814349 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -161.864185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.864185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.864185 (E_RNA) where: Base-Base interactions energy: -96.833 where: short stacking energy: -61.164 Base-Backbone interact. energy: 0.619 local terms energy: -65.649866 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: -13.789 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: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -119.783554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.783554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.783554 (E_RNA) where: Base-Base interactions energy: -61.948 where: short stacking energy: -35.481 Base-Backbone interact. energy: -0.224 local terms energy: -57.612114 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -112.657286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.657286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.657286 (E_RNA) where: Base-Base interactions energy: -47.612 where: short stacking energy: -47.612 Base-Backbone interact. energy: -0.113 local terms energy: -64.932293 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -7.136 tors. eta vs tors. theta energy: -13.887 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: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -93.700940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.700940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.700940 (E_RNA) where: Base-Base interactions energy: -44.434 where: short stacking energy: -19.451 Base-Backbone interact. energy: -0.297 local terms energy: -48.969110 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: 1.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -85.721564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.721564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.721564 (E_RNA) where: Base-Base interactions energy: -37.671 where: short stacking energy: -37.671 Base-Backbone interact. energy: -0.292 local terms energy: -47.758130 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -11.845 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -4.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -109.135579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.135579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.135579 (E_RNA) where: Base-Base interactions energy: -56.745 where: short stacking energy: -23.648 Base-Backbone interact. energy: -0.225 local terms energy: -52.165123 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -212.427515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.427515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.427515 (E_RNA) where: Base-Base interactions energy: -129.443 where: short stacking energy: -68.358 Base-Backbone interact. energy: -0.112 local terms energy: -82.872717 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -208.516476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.516476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.516476 (E_RNA) where: Base-Base interactions energy: -127.089 where: short stacking energy: -64.626 Base-Backbone interact. energy: -0.893 local terms energy: -80.534974 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -197.904330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.904330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.904330 (E_RNA) where: Base-Base interactions energy: -132.651 where: short stacking energy: -67.199 Base-Backbone interact. energy: -0.200 local terms energy: -65.053333 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -18.991 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: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -174.653326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.653326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.653326 (E_RNA) where: Base-Base interactions energy: -109.998 where: short stacking energy: -47.163 Base-Backbone interact. energy: -0.005 local terms energy: -64.650726 where: bonds (distance) C4'-P energy: -10.964 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -11.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -175.261751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.261751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.261751 (E_RNA) where: Base-Base interactions energy: -102.770 where: short stacking energy: -45.086 Base-Backbone interact. energy: -0.000 local terms energy: -72.492016 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -121.330562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.330562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.330562 (E_RNA) where: Base-Base interactions energy: -65.452 where: short stacking energy: -35.148 Base-Backbone interact. energy: -0.104 local terms energy: -55.774803 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -86.921392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.921392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.921392 (E_RNA) where: Base-Base interactions energy: -31.708 where: short stacking energy: -31.708 Base-Backbone interact. energy: -0.064 local terms energy: -55.149611 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -2.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -92.005923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.005923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.005923 (E_RNA) where: Base-Base interactions energy: -40.613 where: short stacking energy: -37.000 Base-Backbone interact. energy: -0.103 local terms energy: -51.289892 where: bonds (distance) C4'-P energy: -10.155 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -9.226 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -5.394 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: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -92.258335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.258335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.258335 (E_RNA) where: Base-Base interactions energy: -37.365 where: short stacking energy: -37.215 Base-Backbone interact. energy: -0.273 local terms energy: -54.619828 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -8.048 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -9.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -91.586945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.586945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.586945 (E_RNA) where: Base-Base interactions energy: -33.643 where: short stacking energy: -33.194 Base-Backbone interact. energy: -0.007 local terms energy: -57.936528 where: bonds (distance) C4'-P energy: -10.201 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -5.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -212.769039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.769039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.769039 (E_RNA) where: Base-Base interactions energy: -135.614 where: short stacking energy: -72.526 Base-Backbone interact. energy: -0.006 local terms energy: -77.148212 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -203.659134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.659134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.659134 (E_RNA) where: Base-Base interactions energy: -130.781 where: short stacking energy: -56.138 Base-Backbone interact. energy: -0.433 local terms energy: -72.444987 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -189.181571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.181571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.181571 (E_RNA) where: Base-Base interactions energy: -117.865 where: short stacking energy: -52.492 Base-Backbone interact. energy: -1.423 local terms energy: -69.892825 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -18.382 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: 47 Temperature: 1.050000 Total energy: -168.934707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.934707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.934707 (E_RNA) where: Base-Base interactions energy: -100.415 where: short stacking energy: -38.399 Base-Backbone interact. energy: -0.208 local terms energy: -68.311980 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -9.035 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: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -181.681179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.681179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.681179 (E_RNA) where: Base-Base interactions energy: -112.802 where: short stacking energy: -53.855 Base-Backbone interact. energy: -0.813 local terms energy: -68.065472 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -98.390222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.390222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.390222 (E_RNA) where: Base-Base interactions energy: -43.112 where: short stacking energy: -43.049 Base-Backbone interact. energy: -0.540 local terms energy: -54.738503 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -5.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -100.273906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.273906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.273906 (E_RNA) where: Base-Base interactions energy: -49.833 where: short stacking energy: -29.384 Base-Backbone interact. energy: -0.327 local terms energy: -50.113689 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -1.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -85.980626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.980626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.980626 (E_RNA) where: Base-Base interactions energy: -33.375 where: short stacking energy: -32.013 Base-Backbone interact. energy: -0.062 local terms energy: -52.543706 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -11.155 flat angles C4'-P-C4' energy: -10.018 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -6.287 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: 47 Temperature: 1.300000 Total energy: -94.868626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.868626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.868626 (E_RNA) where: Base-Base interactions energy: -37.106 where: short stacking energy: -37.106 Base-Backbone interact. energy: -0.169 local terms energy: -57.593700 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -5.720 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: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -73.951101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.951101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.951101 (E_RNA) where: Base-Base interactions energy: -31.119 where: short stacking energy: -15.323 Base-Backbone interact. energy: 1.401 local terms energy: -44.232798 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -11.372 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: 4.556 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: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -227.141013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.141013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.141013 (E_RNA) where: Base-Base interactions energy: -142.231 where: short stacking energy: -76.452 Base-Backbone interact. energy: -1.185 local terms energy: -83.725299 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -198.044900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.044900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.044900 (E_RNA) where: Base-Base interactions energy: -117.908 where: short stacking energy: -53.256 Base-Backbone interact. energy: -0.585 local terms energy: -79.551902 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -16.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -180.093339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.093339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.093339 (E_RNA) where: Base-Base interactions energy: -107.554 where: short stacking energy: -46.744 Base-Backbone interact. energy: -1.013 local terms energy: -71.525829 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -11.121 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -14.751 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: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -189.133315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.133315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.133315 (E_RNA) where: Base-Base interactions energy: -118.726 where: short stacking energy: -48.935 Base-Backbone interact. energy: -0.128 local terms energy: -70.280001 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -13.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -177.592929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.592929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.592929 (E_RNA) where: Base-Base interactions energy: -109.401 where: short stacking energy: -48.865 Base-Backbone interact. energy: -0.196 local terms energy: -67.995812 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -11.189 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -14.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -88.437645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.437645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.437645 (E_RNA) where: Base-Base interactions energy: -33.066 where: short stacking energy: -33.066 Base-Backbone interact. energy: -0.235 local terms energy: -55.135951 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -11.032 flat angles C4'-P-C4' energy: -10.122 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -9.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -100.592658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.592658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.592658 (E_RNA) where: Base-Base interactions energy: -40.988 where: short stacking energy: -34.890 Base-Backbone interact. energy: -0.300 local terms energy: -59.304615 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -10.416 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -9.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -103.890962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.890962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.890962 (E_RNA) where: Base-Base interactions energy: -43.993 where: short stacking energy: -43.200 Base-Backbone interact. energy: -0.350 local terms energy: -59.547535 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -7.590 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: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -82.882216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.882216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.882216 (E_RNA) where: Base-Base interactions energy: -22.598 where: short stacking energy: -19.717 Base-Backbone interact. energy: -0.646 local terms energy: -59.637897 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -12.619 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: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -76.391317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.391317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.391317 (E_RNA) where: Base-Base interactions energy: -30.716 where: short stacking energy: -17.270 Base-Backbone interact. energy: -0.957 local terms energy: -44.717442 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -11.375 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: 1.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -216.289232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.289232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.289232 (E_RNA) where: Base-Base interactions energy: -135.714 where: short stacking energy: -68.796 Base-Backbone interact. energy: -0.000 local terms energy: -80.574709 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -198.051733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.051733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.051733 (E_RNA) where: Base-Base interactions energy: -123.305 where: short stacking energy: -62.429 Base-Backbone interact. energy: -0.895 local terms energy: -73.851713 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -199.707617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.707617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.707617 (E_RNA) where: Base-Base interactions energy: -121.122 where: short stacking energy: -58.588 Base-Backbone interact. energy: -0.425 local terms energy: -78.159999 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -14.407 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: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -215.417058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.417058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.417058 (E_RNA) where: Base-Base interactions energy: -140.770 where: short stacking energy: -59.838 Base-Backbone interact. energy: -0.297 local terms energy: -74.350988 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -11.851 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -18.404 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: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -187.295976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.295976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.295976 (E_RNA) where: Base-Base interactions energy: -125.049 where: short stacking energy: -62.077 Base-Backbone interact. energy: -0.876 local terms energy: -61.371243 where: bonds (distance) C4'-P energy: -9.294 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -102.629895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.629895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.629895 (E_RNA) where: Base-Base interactions energy: -47.781 where: short stacking energy: -41.336 Base-Backbone interact. energy: -0.450 local terms energy: -54.398998 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -5.055 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -107.672058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.672058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.672058 (E_RNA) where: Base-Base interactions energy: -51.795 where: short stacking energy: -38.857 Base-Backbone interact. energy: -0.022 local terms energy: -55.855201 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -1.421 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: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -99.928648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.928648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.928648 (E_RNA) where: Base-Base interactions energy: -53.581 where: short stacking energy: -26.665 Base-Backbone interact. energy: -0.440 local terms energy: -45.907980 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -2.761 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -92.175439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.175439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.175439 (E_RNA) where: Base-Base interactions energy: -38.838 where: short stacking energy: -37.634 Base-Backbone interact. energy: -1.586 local terms energy: -51.751180 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -10.509 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -1.580 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: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -84.674745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.674745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.674745 (E_RNA) where: Base-Base interactions energy: -36.106 where: short stacking energy: -21.645 Base-Backbone interact. energy: 0.902 local terms energy: -49.471172 where: bonds (distance) C4'-P energy: -8.368 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -11.003 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: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -216.794187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.794187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.794187 (E_RNA) where: Base-Base interactions energy: -139.326 where: short stacking energy: -75.368 Base-Backbone interact. energy: -0.001 local terms energy: -77.467157 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -20.546 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: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -207.380855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.380855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.380855 (E_RNA) where: Base-Base interactions energy: -127.930 where: short stacking energy: -66.076 Base-Backbone interact. energy: -0.004 local terms energy: -79.446805 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -19.031 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: 50 Temperature: 1.000000 Total energy: -202.595592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.595592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.595592 (E_RNA) where: Base-Base interactions energy: -132.399 where: short stacking energy: -72.009 Base-Backbone interact. energy: -0.125 local terms energy: -70.071815 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -12.839 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -16.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -198.530269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.530269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.530269 (E_RNA) where: Base-Base interactions energy: -128.631 where: short stacking energy: -64.842 Base-Backbone interact. energy: 0.404 local terms energy: -70.302961 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -190.628042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.628042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.628042 (E_RNA) where: Base-Base interactions energy: -121.846 where: short stacking energy: -60.679 Base-Backbone interact. energy: -0.102 local terms energy: -68.679750 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -17.176 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: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -111.836291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.836291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.836291 (E_RNA) where: Base-Base interactions energy: -48.544 where: short stacking energy: -48.544 Base-Backbone interact. energy: 0.230 local terms energy: -63.521782 where: bonds (distance) C4'-P energy: -9.146 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -8.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -149.355736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.355736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.355736 (E_RNA) where: Base-Base interactions energy: -89.070 where: short stacking energy: -34.228 Base-Backbone interact. energy: -0.126 local terms energy: -60.159888 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -11.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -81.199350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.199350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.199350 (E_RNA) where: Base-Base interactions energy: -25.621 where: short stacking energy: -20.959 Base-Backbone interact. energy: -0.416 local terms energy: -55.162231 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -81.963718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.963718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.963718 (E_RNA) where: Base-Base interactions energy: -31.978 where: short stacking energy: -31.978 Base-Backbone interact. energy: -0.245 local terms energy: -49.740586 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -6.389 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -72.790897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.790897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.790897 (E_RNA) where: Base-Base interactions energy: -25.784 where: short stacking energy: -17.994 Base-Backbone interact. energy: -0.300 local terms energy: -46.706645 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -10.143 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: 7.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -213.741171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.741171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.741171 (E_RNA) where: Base-Base interactions energy: -132.409 where: short stacking energy: -72.778 Base-Backbone interact. energy: -0.003 local terms energy: -81.329279 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -21.686 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: 51 Temperature: 0.950000 Total energy: -203.839381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.839381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.839381 (E_RNA) where: Base-Base interactions energy: -134.378 where: short stacking energy: -63.326 Base-Backbone interact. energy: 1.273 local terms energy: -70.734751 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -190.211151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.211151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.211151 (E_RNA) where: Base-Base interactions energy: -123.869 where: short stacking energy: -70.990 Base-Backbone interact. energy: -0.020 local terms energy: -66.322835 where: bonds (distance) C4'-P energy: -7.510 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -200.561957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.561957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.561957 (E_RNA) where: Base-Base interactions energy: -126.288 where: short stacking energy: -62.191 Base-Backbone interact. energy: -0.004 local terms energy: -74.270746 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -192.960839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.960839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.960839 (E_RNA) where: Base-Base interactions energy: -117.368 where: short stacking energy: -58.042 Base-Backbone interact. energy: -0.541 local terms energy: -75.051847 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -168.557800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.557800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.557800 (E_RNA) where: Base-Base interactions energy: -111.426 where: short stacking energy: -50.855 Base-Backbone interact. energy: -0.149 local terms energy: -56.983189 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -11.002 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -105.389390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.389390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.389390 (E_RNA) where: Base-Base interactions energy: -54.457 where: short stacking energy: -34.759 Base-Backbone interact. energy: -0.342 local terms energy: -50.590789 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -79.740591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.740591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.740591 (E_RNA) where: Base-Base interactions energy: -31.220 where: short stacking energy: -23.027 Base-Backbone interact. energy: -0.214 local terms energy: -48.307411 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -7.540 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: 0.343 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: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -85.603027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.603027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.603027 (E_RNA) where: Base-Base interactions energy: -29.011 where: short stacking energy: -29.011 Base-Backbone interact. energy: -0.086 local terms energy: -56.505874 where: bonds (distance) C4'-P energy: -9.422 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -5.671 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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -88.519508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.519508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.519508 (E_RNA) where: Base-Base interactions energy: -33.451 where: short stacking energy: -25.783 Base-Backbone interact. energy: -0.279 local terms energy: -54.790242 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -8.263 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -4.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -218.853791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.853791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.853791 (E_RNA) where: Base-Base interactions energy: -145.139 where: short stacking energy: -63.063 Base-Backbone interact. energy: -0.332 local terms energy: -73.382807 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -7.635 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -209.995622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.995622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.995622 (E_RNA) where: Base-Base interactions energy: -134.519 where: short stacking energy: -65.014 Base-Backbone interact. energy: -0.041 local terms energy: -75.435360 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -15.059 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: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -211.939666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.939666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.939666 (E_RNA) where: Base-Base interactions energy: -142.195 where: short stacking energy: -67.433 Base-Backbone interact. energy: 0.315 local terms energy: -70.059476 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -8.123 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: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -212.002871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.002871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.002871 (E_RNA) where: Base-Base interactions energy: -136.604 where: short stacking energy: -67.917 Base-Backbone interact. energy: -0.001 local terms energy: -75.397626 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -189.291799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.291799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.291799 (E_RNA) where: Base-Base interactions energy: -117.493 where: short stacking energy: -59.917 Base-Backbone interact. energy: 0.407 local terms energy: -72.205807 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -176.817394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.817394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.817394 (E_RNA) where: Base-Base interactions energy: -117.221 where: short stacking energy: -54.855 Base-Backbone interact. energy: -1.075 local terms energy: -58.521683 where: bonds (distance) C4'-P energy: -9.523 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -4.100 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -101.350015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.350015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.350015 (E_RNA) where: Base-Base interactions energy: -45.988 where: short stacking energy: -41.076 Base-Backbone interact. energy: -0.211 local terms energy: -55.150592 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -3.741 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: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -112.512041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.512041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.512041 (E_RNA) where: Base-Base interactions energy: -58.467 where: short stacking energy: -28.684 Base-Backbone interact. energy: -0.109 local terms energy: -53.935937 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -5.289 tors. eta vs tors. theta energy: -1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -80.261813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.261813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.261813 (E_RNA) where: Base-Base interactions energy: -32.459 where: short stacking energy: -26.196 Base-Backbone interact. energy: -0.378 local terms energy: -47.424949 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -5.427 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: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -77.414905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.414905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.414905 (E_RNA) where: Base-Base interactions energy: -29.061 where: short stacking energy: -29.061 Base-Backbone interact. energy: -0.007 local terms energy: -48.346170 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -12.307 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -223.859910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.859910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.859910 (E_RNA) where: Base-Base interactions energy: -149.241 where: short stacking energy: -67.897 Base-Backbone interact. energy: -0.691 local terms energy: -73.927955 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -200.223940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.223940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.223940 (E_RNA) where: Base-Base interactions energy: -130.892 where: short stacking energy: -56.523 Base-Backbone interact. energy: -0.009 local terms energy: -69.322197 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -16.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -198.772744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.772744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.772744 (E_RNA) where: Base-Base interactions energy: -119.182 where: short stacking energy: -55.384 Base-Backbone interact. energy: -0.644 local terms energy: -78.946772 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -18.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -205.137553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.137553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.137553 (E_RNA) where: Base-Base interactions energy: -128.709 where: short stacking energy: -66.124 Base-Backbone interact. energy: -0.003 local terms energy: -76.425840 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -21.529 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: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -183.509513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.509513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.509513 (E_RNA) where: Base-Base interactions energy: -115.747 where: short stacking energy: -53.135 Base-Backbone interact. energy: -0.006 local terms energy: -67.756557 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -11.466 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: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -177.165824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.165824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.165824 (E_RNA) where: Base-Base interactions energy: -97.686 where: short stacking energy: -53.233 Base-Backbone interact. energy: -0.003 local terms energy: -79.476813 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -16.474 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: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -101.997888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.997888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.997888 (E_RNA) where: Base-Base interactions energy: -40.977 where: short stacking energy: -39.324 Base-Backbone interact. energy: -0.089 local terms energy: -60.931797 where: bonds (distance) C4'-P energy: -10.450 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -10.184 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: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -113.270530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.270530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.270530 (E_RNA) where: Base-Base interactions energy: -54.949 where: short stacking energy: -38.398 Base-Backbone interact. energy: -0.116 local terms energy: -58.204878 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -10.352 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: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -84.402594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.402594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.402594 (E_RNA) where: Base-Base interactions energy: -35.888 where: short stacking energy: -36.288 Base-Backbone interact. energy: -0.263 local terms energy: -48.251819 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -9.577 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -2.899 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: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -91.369141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.369141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.369141 (E_RNA) where: Base-Base interactions energy: -40.496 where: short stacking energy: -32.813 Base-Backbone interact. energy: -0.514 local terms energy: -50.358928 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -11.670 flat angles P-C4'-P energy: -8.661 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: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -235.349301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.349301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.349301 (E_RNA) where: Base-Base interactions energy: -157.603 where: short stacking energy: -64.780 Base-Backbone interact. energy: -2.084 local terms energy: -75.661791 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -207.605623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.605623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.605623 (E_RNA) where: Base-Base interactions energy: -131.200 where: short stacking energy: -57.521 Base-Backbone interact. energy: -0.947 local terms energy: -75.458571 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -207.285693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.285693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.285693 (E_RNA) where: Base-Base interactions energy: -135.715 where: short stacking energy: -73.221 Base-Backbone interact. energy: -0.000 local terms energy: -71.570089 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -187.032401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.032401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.032401 (E_RNA) where: Base-Base interactions energy: -117.957 where: short stacking energy: -65.329 Base-Backbone interact. energy: -0.045 local terms energy: -69.031327 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -10.983 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -16.187 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: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -168.503529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.503529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.503529 (E_RNA) where: Base-Base interactions energy: -103.354 where: short stacking energy: -40.583 Base-Backbone interact. energy: -1.215 local terms energy: -63.933928 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -9.334 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: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -186.191060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.191060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.191060 (E_RNA) where: Base-Base interactions energy: -119.902 where: short stacking energy: -56.477 Base-Backbone interact. energy: -0.015 local terms energy: -66.274314 where: bonds (distance) C4'-P energy: -11.041 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -112.020298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.020298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.020298 (E_RNA) where: Base-Base interactions energy: -57.441 where: short stacking energy: -41.332 Base-Backbone interact. energy: -0.234 local terms energy: -54.345251 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -108.175968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.175968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.175968 (E_RNA) where: Base-Base interactions energy: -56.783 where: short stacking energy: -42.299 Base-Backbone interact. energy: -0.379 local terms energy: -51.013311 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -8.833 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -93.793250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.793250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.793250 (E_RNA) where: Base-Base interactions energy: -40.538 where: short stacking energy: -40.538 Base-Backbone interact. energy: -0.090 local terms energy: -53.164799 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -79.153397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.153397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.153397 (E_RNA) where: Base-Base interactions energy: -35.391 where: short stacking energy: -16.455 Base-Backbone interact. energy: -0.266 local terms energy: -43.495682 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -11.089 flat angles P-C4'-P energy: -3.946 tors. eta vs tors. theta energy: 1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -230.807454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.807454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.807454 (E_RNA) where: Base-Base interactions energy: -151.268 where: short stacking energy: -65.839 Base-Backbone interact. energy: -0.384 local terms energy: -79.155792 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -211.354501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.354501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.354501 (E_RNA) where: Base-Base interactions energy: -131.545 where: short stacking energy: -67.903 Base-Backbone interact. energy: -0.006 local terms energy: -79.802898 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -22.552 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: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -196.932744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.932744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.932744 (E_RNA) where: Base-Base interactions energy: -126.328 where: short stacking energy: -63.032 Base-Backbone interact. energy: -0.715 local terms energy: -69.888876 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -198.925630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.925630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.925630 (E_RNA) where: Base-Base interactions energy: -133.767 where: short stacking energy: -64.893 Base-Backbone interact. energy: -0.249 local terms energy: -64.909327 where: bonds (distance) C4'-P energy: -9.456 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -167.027711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.027711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.027711 (E_RNA) where: Base-Base interactions energy: -104.793 where: short stacking energy: -38.632 Base-Backbone interact. energy: -1.046 local terms energy: -61.188458 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -2.767 tors. eta vs tors. theta energy: -10.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -183.232657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.232657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.232657 (E_RNA) where: Base-Base interactions energy: -118.941 where: short stacking energy: -55.290 Base-Backbone interact. energy: -0.132 local terms energy: -64.159582 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -17.027 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: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -96.416303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.416303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.416303 (E_RNA) where: Base-Base interactions energy: -42.534 where: short stacking energy: -42.426 Base-Backbone interact. energy: -0.035 local terms energy: -53.847648 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -10.279 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -96.785044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.785044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.785044 (E_RNA) where: Base-Base interactions energy: -35.446 where: short stacking energy: -34.820 Base-Backbone interact. energy: 0.042 local terms energy: -61.380519 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -95.341462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.341462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.341462 (E_RNA) where: Base-Base interactions energy: -32.553 where: short stacking energy: -32.553 Base-Backbone interact. energy: -0.097 local terms energy: -62.691926 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -12.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -82.496412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.496412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.496412 (E_RNA) where: Base-Base interactions energy: -35.559 where: short stacking energy: -35.559 Base-Backbone interact. energy: -0.543 local terms energy: -46.394493 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -7.493 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -223.426474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.426474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.426474 (E_RNA) where: Base-Base interactions energy: -146.555 where: short stacking energy: -62.603 Base-Backbone interact. energy: -2.468 local terms energy: -74.403551 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -17.946 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: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -204.515996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.515996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.515996 (E_RNA) where: Base-Base interactions energy: -128.402 where: short stacking energy: -65.356 Base-Backbone interact. energy: -0.010 local terms energy: -76.104180 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -19.446 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: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -207.046410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.046410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.046410 (E_RNA) where: Base-Base interactions energy: -127.289 where: short stacking energy: -63.003 Base-Backbone interact. energy: -0.001 local terms energy: -79.756297 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -20.814 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: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -199.740173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.740173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.740173 (E_RNA) where: Base-Base interactions energy: -139.288 where: short stacking energy: -53.298 Base-Backbone interact. energy: -0.002 local terms energy: -60.450797 where: bonds (distance) C4'-P energy: -8.241 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -5.609 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: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -182.195444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.195444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.195444 (E_RNA) where: Base-Base interactions energy: -111.589 where: short stacking energy: -46.750 Base-Backbone interact. energy: -0.146 local terms energy: -70.460697 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -12.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -122.436380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.436380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.436380 (E_RNA) where: Base-Base interactions energy: -65.606 where: short stacking energy: -39.947 Base-Backbone interact. energy: -0.011 local terms energy: -56.819459 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -4.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -98.038320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.038320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.038320 (E_RNA) where: Base-Base interactions energy: -41.616 where: short stacking energy: -41.616 Base-Backbone interact. energy: -0.175 local terms energy: -56.247687 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -108.595335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.595335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.595335 (E_RNA) where: Base-Base interactions energy: -52.231 where: short stacking energy: -32.130 Base-Backbone interact. energy: -0.060 local terms energy: -56.303600 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -10.547 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: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -86.579172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.579172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.579172 (E_RNA) where: Base-Base interactions energy: -29.924 where: short stacking energy: -29.924 Base-Backbone interact. energy: -0.084 local terms energy: -56.571640 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -5.612 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: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -75.138851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.138851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.138851 (E_RNA) where: Base-Base interactions energy: -31.099 where: short stacking energy: -28.731 Base-Backbone interact. energy: 1.234 local terms energy: -45.273819 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -8.802 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -1.185 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: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -235.773327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.773327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.773327 (E_RNA) where: Base-Base interactions energy: -157.641 where: short stacking energy: -67.486 Base-Backbone interact. energy: -0.410 local terms energy: -77.722229 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -20.508 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: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -202.859819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.859819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.859819 (E_RNA) where: Base-Base interactions energy: -127.863 where: short stacking energy: -63.913 Base-Backbone interact. energy: -0.008 local terms energy: -74.989400 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -204.669754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.669754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.669754 (E_RNA) where: Base-Base interactions energy: -131.516 where: short stacking energy: -61.645 Base-Backbone interact. energy: -0.138 local terms energy: -73.015308 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -13.776 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: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -190.543175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.543175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.543175 (E_RNA) where: Base-Base interactions energy: -123.539 where: short stacking energy: -56.435 Base-Backbone interact. energy: -0.013 local terms energy: -66.990821 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -12.144 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: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -180.374822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.374822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.374822 (E_RNA) where: Base-Base interactions energy: -114.111 where: short stacking energy: -47.979 Base-Backbone interact. energy: -0.153 local terms energy: -66.110167 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -13.572 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: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -116.055975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.055975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.055975 (E_RNA) where: Base-Base interactions energy: -58.165 where: short stacking energy: -38.583 Base-Backbone interact. energy: -0.133 local terms energy: -57.758225 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -4.793 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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -120.728852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.728852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.728852 (E_RNA) where: Base-Base interactions energy: -67.754 where: short stacking energy: -35.147 Base-Backbone interact. energy: 0.015 local terms energy: -52.990428 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -84.098026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.098026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.098026 (E_RNA) where: Base-Base interactions energy: -33.285 where: short stacking energy: -29.275 Base-Backbone interact. energy: -0.572 local terms energy: -50.240791 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -10.533 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: 1.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -92.719622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.719622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.719622 (E_RNA) where: Base-Base interactions energy: -39.739 where: short stacking energy: -35.030 Base-Backbone interact. energy: -0.101 local terms energy: -52.879044 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -11.872 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -6.541 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: 57 Temperature: 1.350000 Total energy: -83.132659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.132659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.132659 (E_RNA) where: Base-Base interactions energy: -35.919 where: short stacking energy: -27.617 Base-Backbone interact. energy: -0.114 local terms energy: -47.099861 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -225.072142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.072142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.072142 (E_RNA) where: Base-Base interactions energy: -158.199 where: short stacking energy: -62.670 Base-Backbone interact. energy: -0.299 local terms energy: -66.574629 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -202.853617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.853617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.853617 (E_RNA) where: Base-Base interactions energy: -134.248 where: short stacking energy: -65.757 Base-Backbone interact. energy: 0.579 local terms energy: -69.184352 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -10.422 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -17.258 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: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -204.278661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.278661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.278661 (E_RNA) where: Base-Base interactions energy: -125.118 where: short stacking energy: -64.493 Base-Backbone interact. energy: -0.000 local terms energy: -79.160615 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -201.896596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.896596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.896596 (E_RNA) where: Base-Base interactions energy: -132.093 where: short stacking energy: -63.299 Base-Backbone interact. energy: -0.006 local terms energy: -69.797118 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -16.733 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: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -204.065368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.065368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.065368 (E_RNA) where: Base-Base interactions energy: -132.244 where: short stacking energy: -65.803 Base-Backbone interact. energy: -0.002 local terms energy: -71.818860 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -101.425050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.425050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.425050 (E_RNA) where: Base-Base interactions energy: -46.974 where: short stacking energy: -42.936 Base-Backbone interact. energy: -0.004 local terms energy: -54.447369 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -9.807 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: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -128.238262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.238262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.238262 (E_RNA) where: Base-Base interactions energy: -67.467 where: short stacking energy: -35.574 Base-Backbone interact. energy: 0.604 local terms energy: -61.374616 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -5.768 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: 58 Temperature: 1.250000 Total energy: -103.299494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.299494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.299494 (E_RNA) where: Base-Base interactions energy: -51.403 where: short stacking energy: -34.796 Base-Backbone interact. energy: 1.654 local terms energy: -53.550665 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -3.852 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -106.945855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.945855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.945855 (E_RNA) where: Base-Base interactions energy: -51.032 where: short stacking energy: -22.303 Base-Backbone interact. energy: 0.470 local terms energy: -56.383068 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -0.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -78.542253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.542253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.542253 (E_RNA) where: Base-Base interactions energy: -27.209 where: short stacking energy: -26.786 Base-Backbone interact. energy: -0.074 local terms energy: -51.258847 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -9.303 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: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -240.477146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.477146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.477146 (E_RNA) where: Base-Base interactions energy: -167.940 where: short stacking energy: -54.197 Base-Backbone interact. energy: -0.030 local terms energy: -72.507986 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -14.795 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: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -208.838431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.838431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.838431 (E_RNA) where: Base-Base interactions energy: -128.990 where: short stacking energy: -67.927 Base-Backbone interact. energy: -0.002 local terms energy: -79.845963 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -209.463926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.463926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.463926 (E_RNA) where: Base-Base interactions energy: -127.461 where: short stacking energy: -63.783 Base-Backbone interact. energy: -0.014 local terms energy: -81.988907 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -20.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -206.357166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.357166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.357166 (E_RNA) where: Base-Base interactions energy: -122.787 where: short stacking energy: -60.378 Base-Backbone interact. energy: -0.001 local terms energy: -83.569496 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -21.630 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: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -191.639763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.639763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.639763 (E_RNA) where: Base-Base interactions energy: -121.660 where: short stacking energy: -62.222 Base-Backbone interact. energy: 0.148 local terms energy: -70.127930 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -101.591733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.591733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.591733 (E_RNA) where: Base-Base interactions energy: -43.580 where: short stacking energy: -42.158 Base-Backbone interact. energy: -0.063 local terms energy: -57.949393 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -103.840187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.840187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.840187 (E_RNA) where: Base-Base interactions energy: -45.681 where: short stacking energy: -43.954 Base-Backbone interact. energy: -0.018 local terms energy: -58.140992 where: bonds (distance) C4'-P energy: -10.663 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -95.051582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.051582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.051582 (E_RNA) where: Base-Base interactions energy: -26.834 where: short stacking energy: -24.079 Base-Backbone interact. energy: -0.007 local terms energy: -68.210694 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -13.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -95.064709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.064709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.064709 (E_RNA) where: Base-Base interactions energy: -44.152 where: short stacking energy: -39.111 Base-Backbone interact. energy: -0.049 local terms energy: -50.863725 where: bonds (distance) C4'-P energy: -9.167 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -8.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -72.483792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.483792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.483792 (E_RNA) where: Base-Base interactions energy: -25.740 where: short stacking energy: -25.424 Base-Backbone interact. energy: -0.861 local terms energy: -45.882546 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -4.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -228.084600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.084600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.084600 (E_RNA) where: Base-Base interactions energy: -145.606 where: short stacking energy: -60.939 Base-Backbone interact. energy: -0.651 local terms energy: -81.828291 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -198.911427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.911427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.911427 (E_RNA) where: Base-Base interactions energy: -122.973 where: short stacking energy: -51.395 Base-Backbone interact. energy: 0.132 local terms energy: -76.070047 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -212.121974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.121974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.121974 (E_RNA) where: Base-Base interactions energy: -134.182 where: short stacking energy: -66.967 Base-Backbone interact. energy: -0.033 local terms energy: -77.907132 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -21.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -191.575188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.575188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.575188 (E_RNA) where: Base-Base interactions energy: -120.303 where: short stacking energy: -54.879 Base-Backbone interact. energy: 0.082 local terms energy: -71.354484 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -14.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -186.968204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.968204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.968204 (E_RNA) where: Base-Base interactions energy: -118.260 where: short stacking energy: -57.799 Base-Backbone interact. energy: 4.262 local terms energy: -72.970292 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -101.243763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.243763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.243763 (E_RNA) where: Base-Base interactions energy: -41.650 where: short stacking energy: -34.253 Base-Backbone interact. energy: -0.184 local terms energy: -59.409445 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -98.032510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.032510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.032510 (E_RNA) where: Base-Base interactions energy: -44.660 where: short stacking energy: -44.402 Base-Backbone interact. energy: -0.137 local terms energy: -53.234600 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -10.381 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -8.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -88.910099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.910099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.910099 (E_RNA) where: Base-Base interactions energy: -30.861 where: short stacking energy: -30.861 Base-Backbone interact. energy: -0.087 local terms energy: -57.962441 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -81.395068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.395068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.395068 (E_RNA) where: Base-Base interactions energy: -35.684 where: short stacking energy: -35.684 Base-Backbone interact. energy: -0.058 local terms energy: -45.652533 where: bonds (distance) C4'-P energy: -9.362 bonds (distance) P-C4' energy: -8.852 flat angles C4'-P-C4' energy: -8.261 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -7.351 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: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -81.079584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.079584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.079584 (E_RNA) where: Base-Base interactions energy: -38.731 where: short stacking energy: -28.603 Base-Backbone interact. energy: 1.182 local terms energy: -43.530449 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -10.568 flat angles P-C4'-P energy: -4.276 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: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -242.588138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.588138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.588138 (E_RNA) where: Base-Base interactions energy: -158.798 where: short stacking energy: -73.266 Base-Backbone interact. energy: -2.163 local terms energy: -81.626951 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -200.104924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.104924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.104924 (E_RNA) where: Base-Base interactions energy: -123.904 where: short stacking energy: -61.400 Base-Backbone interact. energy: -0.847 local terms energy: -75.353378 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -12.874 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: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -194.495750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.495750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.495750 (E_RNA) where: Base-Base interactions energy: -123.470 where: short stacking energy: -62.464 Base-Backbone interact. energy: 0.283 local terms energy: -71.309254 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -184.951337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.951337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.951337 (E_RNA) where: Base-Base interactions energy: -111.174 where: short stacking energy: -50.717 Base-Backbone interact. energy: -0.030 local terms energy: -73.747394 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -10.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -185.605072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.605072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.605072 (E_RNA) where: Base-Base interactions energy: -122.425 where: short stacking energy: -51.042 Base-Backbone interact. energy: -1.074 local terms energy: -62.105577 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -4.574 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -107.929475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.929475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.929475 (E_RNA) where: Base-Base interactions energy: -41.586 where: short stacking energy: -41.586 Base-Backbone interact. energy: -0.080 local terms energy: -66.263780 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -94.688286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.688286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.688286 (E_RNA) where: Base-Base interactions energy: -39.865 where: short stacking energy: -33.974 Base-Backbone interact. energy: -0.183 local terms energy: -54.640901 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -6.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -84.220154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.220154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.220154 (E_RNA) where: Base-Base interactions energy: -32.709 where: short stacking energy: -23.247 Base-Backbone interact. energy: -0.070 local terms energy: -51.441858 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -1.265 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: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -81.658844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.658844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.658844 (E_RNA) where: Base-Base interactions energy: -33.223 where: short stacking energy: -33.015 Base-Backbone interact. energy: -0.222 local terms energy: -48.214127 where: bonds (distance) C4'-P energy: -9.075 bonds (distance) P-C4' energy: -12.269 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -4.897 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: 61 Temperature: 1.350000 Total energy: -82.937812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.937812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.937812 (E_RNA) where: Base-Base interactions energy: -36.190 where: short stacking energy: -20.224 Base-Backbone interact. energy: -0.267 local terms energy: -46.481282 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -11.604 flat angles C4'-P-C4' energy: -7.765 flat angles P-C4'-P energy: -8.713 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: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -231.689753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.689753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.689753 (E_RNA) where: Base-Base interactions energy: -149.609 where: short stacking energy: -67.829 Base-Backbone interact. energy: -0.339 local terms energy: -81.741336 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -19.299 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: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -210.102126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.102126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.102126 (E_RNA) where: Base-Base interactions energy: -131.003 where: short stacking energy: -67.436 Base-Backbone interact. energy: -0.002 local terms energy: -79.096924 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -199.960426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.960426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.960426 (E_RNA) where: Base-Base interactions energy: -122.072 where: short stacking energy: -59.708 Base-Backbone interact. energy: -0.854 local terms energy: -77.034654 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -19.058 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: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -190.458897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.458897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.458897 (E_RNA) where: Base-Base interactions energy: -123.332 where: short stacking energy: -54.904 Base-Backbone interact. energy: -0.004 local terms energy: -67.122599 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -5.195 tors. eta vs tors. theta energy: -15.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -181.372354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.372354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.372354 (E_RNA) where: Base-Base interactions energy: -108.002 where: short stacking energy: -45.762 Base-Backbone interact. energy: -0.068 local terms energy: -73.302516 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -15.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -93.847262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.847262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847262 (E_RNA) where: Base-Base interactions energy: -37.944 where: short stacking energy: -37.944 Base-Backbone interact. energy: -0.063 local terms energy: -55.839604 where: bonds (distance) C4'-P energy: -9.782 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -8.151 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: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -97.833323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.833323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.833323 (E_RNA) where: Base-Base interactions energy: -42.282 where: short stacking energy: -42.246 Base-Backbone interact. energy: -0.017 local terms energy: -55.534632 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -5.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -99.684352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.684352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.684352 (E_RNA) where: Base-Base interactions energy: -41.637 where: short stacking energy: -39.583 Base-Backbone interact. energy: -0.116 local terms energy: -57.930925 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -8.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -110.145545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.145545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.145545 (E_RNA) where: Base-Base interactions energy: -53.066 where: short stacking energy: -37.580 Base-Backbone interact. energy: -0.019 local terms energy: -57.060637 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -10.518 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -2.638 tors. eta vs tors. theta energy: -13.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -79.761620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.761620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.761620 (E_RNA) where: Base-Base interactions energy: -28.731 where: short stacking energy: -28.731 Base-Backbone interact. energy: -0.136 local terms energy: -50.894212 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -10.422 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -231.940802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.940802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.940802 (E_RNA) where: Base-Base interactions energy: -149.898 where: short stacking energy: -68.990 Base-Backbone interact. energy: -1.413 local terms energy: -80.628952 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -22.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -204.826892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.826892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.826892 (E_RNA) where: Base-Base interactions energy: -128.516 where: short stacking energy: -65.521 Base-Backbone interact. energy: -0.000 local terms energy: -76.310392 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -10.848 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: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -191.046964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.046964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.046964 (E_RNA) where: Base-Base interactions energy: -119.665 where: short stacking energy: -60.309 Base-Backbone interact. energy: -0.005 local terms energy: -71.376648 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -7.658 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: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -197.895145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.895145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.895145 (E_RNA) where: Base-Base interactions energy: -126.022 where: short stacking energy: -67.974 Base-Backbone interact. energy: 0.238 local terms energy: -72.111376 where: bonds (distance) C4'-P energy: -10.437 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -182.049528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.049528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.049528 (E_RNA) where: Base-Base interactions energy: -112.640 where: short stacking energy: -54.669 Base-Backbone interact. energy: -0.344 local terms energy: -69.066075 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -15.100 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: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -101.197726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.197726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.197726 (E_RNA) where: Base-Base interactions energy: -42.916 where: short stacking energy: -41.426 Base-Backbone interact. energy: -0.297 local terms energy: -57.984423 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -100.185035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.185035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.185035 (E_RNA) where: Base-Base interactions energy: -40.304 where: short stacking energy: -36.869 Base-Backbone interact. energy: 0.331 local terms energy: -60.211467 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -10.303 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -96.197243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.197243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.197243 (E_RNA) where: Base-Base interactions energy: -35.285 where: short stacking energy: -35.285 Base-Backbone interact. energy: -0.426 local terms energy: -60.486520 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -7.419 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: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -89.167278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.167278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.167278 (E_RNA) where: Base-Base interactions energy: -35.064 where: short stacking energy: -35.064 Base-Backbone interact. energy: -0.173 local terms energy: -53.929864 where: bonds (distance) C4'-P energy: -7.892 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -92.579028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.579028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.579028 (E_RNA) where: Base-Base interactions energy: -47.240 where: short stacking energy: -28.297 Base-Backbone interact. energy: -0.351 local terms energy: -44.988876 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -4.326 tors. eta vs tors. theta energy: -0.360 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: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -233.384530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.384530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.384530 (E_RNA) where: Base-Base interactions energy: -149.657 where: short stacking energy: -62.677 Base-Backbone interact. energy: -2.457 local terms energy: -81.270294 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -21.933 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: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -200.546682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.546682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.546682 (E_RNA) where: Base-Base interactions energy: -136.413 where: short stacking energy: -56.982 Base-Backbone interact. energy: -0.200 local terms energy: -63.933582 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -12.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -194.209394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.209394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.209394 (E_RNA) where: Base-Base interactions energy: -119.773 where: short stacking energy: -60.234 Base-Backbone interact. energy: -0.000 local terms energy: -74.435597 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -15.342 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: 64 Temperature: 1.050000 Total energy: -196.631255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.631255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.631255 (E_RNA) where: Base-Base interactions energy: -127.488 where: short stacking energy: -71.820 Base-Backbone interact. energy: -0.031 local terms energy: -69.112762 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -10.013 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: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -190.427014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.427014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.427014 (E_RNA) where: Base-Base interactions energy: -113.561 where: short stacking energy: -54.803 Base-Backbone interact. energy: -0.010 local terms energy: -76.856162 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -11.617 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: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -125.619721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.619721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.619721 (E_RNA) where: Base-Base interactions energy: -65.119 where: short stacking energy: -32.856 Base-Backbone interact. energy: -0.105 local terms energy: -60.395891 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -9.202 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -7.619 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: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -87.491931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.491931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.491931 (E_RNA) where: Base-Base interactions energy: -32.740 where: short stacking energy: -30.347 Base-Backbone interact. energy: -0.063 local terms energy: -54.689345 where: bonds (distance) C4'-P energy: -10.434 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -9.936 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: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -87.762535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.762535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.762535 (E_RNA) where: Base-Base interactions energy: -41.450 where: short stacking energy: -32.840 Base-Backbone interact. energy: -0.094 local terms energy: -46.219008 where: bonds (distance) C4'-P energy: -8.251 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -10.976 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -4.541 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: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -89.666946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.666946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.666946 (E_RNA) where: Base-Base interactions energy: -44.927 where: short stacking energy: -35.634 Base-Backbone interact. energy: -0.244 local terms energy: -44.496016 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -3.459 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: 0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -76.137394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.137394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.137394 (E_RNA) where: Base-Base interactions energy: -24.207 where: short stacking energy: -22.732 Base-Backbone interact. energy: 1.621 local terms energy: -53.551327 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -222.810597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.810597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.810597 (E_RNA) where: Base-Base interactions energy: -149.189 where: short stacking energy: -66.149 Base-Backbone interact. energy: -1.319 local terms energy: -72.303005 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -17.033 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: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -184.051691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.051691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.051691 (E_RNA) where: Base-Base interactions energy: -117.581 where: short stacking energy: -56.596 Base-Backbone interact. energy: 3.032 local terms energy: -69.503318 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -211.241919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.241919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.241919 (E_RNA) where: Base-Base interactions energy: -138.168 where: short stacking energy: -62.773 Base-Backbone interact. energy: -0.124 local terms energy: -72.950042 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -13.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -201.034827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.034827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.034827 (E_RNA) where: Base-Base interactions energy: -123.302 where: short stacking energy: -62.680 Base-Backbone interact. energy: -0.268 local terms energy: -77.464795 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -20.509 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: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -184.551353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.551353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.551353 (E_RNA) where: Base-Base interactions energy: -122.008 where: short stacking energy: -54.763 Base-Backbone interact. energy: -0.033 local terms energy: -62.510780 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -133.315312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.315312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.315312 (E_RNA) where: Base-Base interactions energy: -75.460 where: short stacking energy: -39.415 Base-Backbone interact. energy: -0.104 local terms energy: -57.751245 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -3.274 tors. eta vs tors. theta energy: -11.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -99.585126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.585126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.585126 (E_RNA) where: Base-Base interactions energy: -49.036 where: short stacking energy: -41.956 Base-Backbone interact. energy: 0.042 local terms energy: -50.591387 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -7.495 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -91.578188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.578188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.578188 (E_RNA) where: Base-Base interactions energy: -34.019 where: short stacking energy: -27.607 Base-Backbone interact. energy: -0.316 local terms energy: -57.242975 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -10.510 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -81.032517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.032517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.032517 (E_RNA) where: Base-Base interactions energy: -28.222 where: short stacking energy: -21.417 Base-Backbone interact. energy: 0.106 local terms energy: -52.917265 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: 1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -79.122239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.122239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.122239 (E_RNA) where: Base-Base interactions energy: -26.609 where: short stacking energy: -25.514 Base-Backbone interact. energy: -0.138 local terms energy: -52.374468 where: bonds (distance) C4'-P energy: -10.091 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -3.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -206.149795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.149795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.149795 (E_RNA) where: Base-Base interactions energy: -129.222 where: short stacking energy: -72.715 Base-Backbone interact. energy: -0.002 local terms energy: -76.926148 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -227.998803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.998803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.998803 (E_RNA) where: Base-Base interactions energy: -151.849 where: short stacking energy: -65.566 Base-Backbone interact. energy: -1.443 local terms energy: -74.706489 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -15.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -198.831037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.831037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.831037 (E_RNA) where: Base-Base interactions energy: -126.879 where: short stacking energy: -64.416 Base-Backbone interact. energy: -0.457 local terms energy: -71.495221 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -11.838 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -11.676 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: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -201.600360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.600360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.600360 (E_RNA) where: Base-Base interactions energy: -132.002 where: short stacking energy: -61.348 Base-Backbone interact. energy: -0.114 local terms energy: -69.485017 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -13.963 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: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -186.629219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.629219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.629219 (E_RNA) where: Base-Base interactions energy: -118.107 where: short stacking energy: -50.364 Base-Backbone interact. energy: -0.452 local terms energy: -68.070302 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -113.221229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.221229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.221229 (E_RNA) where: Base-Base interactions energy: -54.865 where: short stacking energy: -25.923 Base-Backbone interact. energy: -0.210 local terms energy: -58.145891 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -96.668951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.668951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.668951 (E_RNA) where: Base-Base interactions energy: -40.863 where: short stacking energy: -29.471 Base-Backbone interact. energy: -0.250 local terms energy: -55.556055 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -11.628 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -4.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -85.627209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.627209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.627209 (E_RNA) where: Base-Base interactions energy: -32.114 where: short stacking energy: -31.601 Base-Backbone interact. energy: -0.195 local terms energy: -53.318412 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -2.757 tors. eta vs tors. theta energy: -6.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -80.551804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.551804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.551804 (E_RNA) where: Base-Base interactions energy: -28.948 where: short stacking energy: -28.948 Base-Backbone interact. energy: -0.029 local terms energy: -51.574644 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -0.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -77.297890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.297890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.297890 (E_RNA) where: Base-Base interactions energy: -37.075 where: short stacking energy: -30.920 Base-Backbone interact. energy: -0.785 local terms energy: -39.437729 where: bonds (distance) C4'-P energy: -6.038 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -8.606 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -3.071 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: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -204.834064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.834064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.834064 (E_RNA) where: Base-Base interactions energy: -129.007 where: short stacking energy: -63.937 Base-Backbone interact. energy: -0.003 local terms energy: -75.824110 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -16.311 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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -201.317225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.317225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.317225 (E_RNA) where: Base-Base interactions energy: -130.374 where: short stacking energy: -59.252 Base-Backbone interact. energy: -0.041 local terms energy: -70.902266 where: bonds (distance) C4'-P energy: -10.564 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -16.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -215.950490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.950490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.950490 (E_RNA) where: Base-Base interactions energy: -147.043 where: short stacking energy: -58.852 Base-Backbone interact. energy: -3.337 local terms energy: -65.569693 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -4.080 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -194.481759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.481759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.481759 (E_RNA) where: Base-Base interactions energy: -121.124 where: short stacking energy: -60.305 Base-Backbone interact. energy: -0.104 local terms energy: -73.253328 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -16.464 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: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -196.674161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.674161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.674161 (E_RNA) where: Base-Base interactions energy: -128.636 where: short stacking energy: -63.550 Base-Backbone interact. energy: -0.117 local terms energy: -67.921168 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -10.085 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -101.126794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.126794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.126794 (E_RNA) where: Base-Base interactions energy: -45.973 where: short stacking energy: -30.826 Base-Backbone interact. energy: -0.386 local terms energy: -54.768614 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -9.631 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -3.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -101.295591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.295591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.295591 (E_RNA) where: Base-Base interactions energy: -38.377 where: short stacking energy: -38.377 Base-Backbone interact. energy: -0.169 local terms energy: -62.749619 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -10.489 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -13.952 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: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -81.204576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.204576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.204576 (E_RNA) where: Base-Base interactions energy: -27.640 where: short stacking energy: -16.812 Base-Backbone interact. energy: -0.319 local terms energy: -53.245034 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: 7.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -91.865258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.865258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.865258 (E_RNA) where: Base-Base interactions energy: -41.476 where: short stacking energy: -33.934 Base-Backbone interact. energy: -0.019 local terms energy: -50.369947 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -11.201 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -5.157 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: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -86.190391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.190391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.190391 (E_RNA) where: Base-Base interactions energy: -36.400 where: short stacking energy: -28.113 Base-Backbone interact. energy: 0.751 local terms energy: -50.541285 where: bonds (distance) C4'-P energy: -7.072 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -7.088 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: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -214.244634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.244634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.244634 (E_RNA) where: Base-Base interactions energy: -133.403 where: short stacking energy: -64.048 Base-Backbone interact. energy: -0.040 local terms energy: -80.800817 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -19.591 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: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -209.714672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.714672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.714672 (E_RNA) where: Base-Base interactions energy: -137.680 where: short stacking energy: -64.429 Base-Backbone interact. energy: -0.014 local terms energy: -72.020740 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -17.822 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: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -219.490913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.490913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.490913 (E_RNA) where: Base-Base interactions energy: -142.126 where: short stacking energy: -58.201 Base-Backbone interact. energy: -1.302 local terms energy: -76.063235 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -184.747378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.747378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.747378 (E_RNA) where: Base-Base interactions energy: -114.504 where: short stacking energy: -52.975 Base-Backbone interact. energy: -0.057 local terms energy: -70.186849 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -15.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -196.779877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.779877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.779877 (E_RNA) where: Base-Base interactions energy: -128.776 where: short stacking energy: -59.693 Base-Backbone interact. energy: -0.115 local terms energy: -67.889013 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -118.385731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.385731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.385731 (E_RNA) where: Base-Base interactions energy: -60.516 where: short stacking energy: -24.056 Base-Backbone interact. energy: 0.000 local terms energy: -57.870241 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -9.320 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: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -94.035317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.035317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.035317 (E_RNA) where: Base-Base interactions energy: -39.104 where: short stacking energy: -24.113 Base-Backbone interact. energy: 0.282 local terms energy: -55.213425 where: bonds (distance) C4'-P energy: -9.774 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -8.535 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: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -90.438028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.438028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.438028 (E_RNA) where: Base-Base interactions energy: -31.791 where: short stacking energy: -26.632 Base-Backbone interact. energy: -0.015 local terms energy: -58.631844 where: bonds (distance) C4'-P energy: -11.207 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -84.804644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.804644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.804644 (E_RNA) where: Base-Base interactions energy: -34.996 where: short stacking energy: -31.276 Base-Backbone interact. energy: 0.854 local terms energy: -50.662923 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -79.456366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.456366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.456366 (E_RNA) where: Base-Base interactions energy: -24.382 where: short stacking energy: -23.044 Base-Backbone interact. energy: -0.119 local terms energy: -54.955427 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -216.338967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.338967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.338967 (E_RNA) where: Base-Base interactions energy: -137.825 where: short stacking energy: -65.390 Base-Backbone interact. energy: -0.070 local terms energy: -78.443781 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -18.758 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: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -227.773402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.773402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.773402 (E_RNA) where: Base-Base interactions energy: -151.947 where: short stacking energy: -64.463 Base-Backbone interact. energy: -1.125 local terms energy: -74.700891 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -10.435 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -197.005228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.005228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.005228 (E_RNA) where: Base-Base interactions energy: -126.820 where: short stacking energy: -55.201 Base-Backbone interact. energy: -0.034 local terms energy: -70.151671 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -15.413 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: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -186.076832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.076832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.076832 (E_RNA) where: Base-Base interactions energy: -122.338 where: short stacking energy: -47.753 Base-Backbone interact. energy: -0.113 local terms energy: -63.626016 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -12.852 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: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -184.654338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.654338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.654338 (E_RNA) where: Base-Base interactions energy: -110.871 where: short stacking energy: -51.198 Base-Backbone interact. energy: -0.121 local terms energy: -73.662084 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -107.808646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.808646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.808646 (E_RNA) where: Base-Base interactions energy: -48.878 where: short stacking energy: -34.544 Base-Backbone interact. energy: -0.188 local terms energy: -58.742407 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -10.569 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -99.909681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.909681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.909681 (E_RNA) where: Base-Base interactions energy: -43.777 where: short stacking energy: -43.777 Base-Backbone interact. energy: 0.234 local terms energy: -56.367644 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -8.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -99.724024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.724024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.724024 (E_RNA) where: Base-Base interactions energy: -36.022 where: short stacking energy: -36.022 Base-Backbone interact. energy: 0.635 local terms energy: -64.337137 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -5.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -88.299894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.299894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.299894 (E_RNA) where: Base-Base interactions energy: -31.272 where: short stacking energy: -27.134 Base-Backbone interact. energy: -0.143 local terms energy: -56.884406 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -9.145 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -5.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -77.805614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.805614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.805614 (E_RNA) where: Base-Base interactions energy: -33.036 where: short stacking energy: -24.395 Base-Backbone interact. energy: -1.758 local terms energy: -43.011694 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -2.203 tors. eta vs tors. theta energy: -4.424 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: 70 Temperature: 0.900000 Total energy: -225.025323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.025323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.025323 (E_RNA) where: Base-Base interactions energy: -148.325 where: short stacking energy: -53.064 Base-Backbone interact. energy: 1.088 local terms energy: -77.788448 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -20.499 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: 70 Temperature: 0.950000 Total energy: -222.380306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.380306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.380306 (E_RNA) where: Base-Base interactions energy: -149.249 where: short stacking energy: -57.181 Base-Backbone interact. energy: -0.515 local terms energy: -72.616498 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -17.780 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: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -216.870070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.870070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.870070 (E_RNA) where: Base-Base interactions energy: -146.435 where: short stacking energy: -69.319 Base-Backbone interact. energy: -0.032 local terms energy: -70.402712 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: -21.832 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: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -200.053082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.053082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.053082 (E_RNA) where: Base-Base interactions energy: -132.450 where: short stacking energy: -64.814 Base-Backbone interact. energy: -0.002 local terms energy: -67.601037 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -15.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -177.061489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.061489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.061489 (E_RNA) where: Base-Base interactions energy: -116.018 where: short stacking energy: -54.235 Base-Backbone interact. energy: -0.071 local terms energy: -60.972705 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -8.465 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: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -122.725837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.725837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.725837 (E_RNA) where: Base-Base interactions energy: -65.897 where: short stacking energy: -41.516 Base-Backbone interact. energy: -0.062 local terms energy: -56.767413 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -92.634316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.634316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.634316 (E_RNA) where: Base-Base interactions energy: -39.037 where: short stacking energy: -28.423 Base-Backbone interact. energy: 0.458 local terms energy: -54.055228 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -4.995 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: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -97.732270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.732270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.732270 (E_RNA) where: Base-Base interactions energy: -43.982 where: short stacking energy: -35.093 Base-Backbone interact. energy: -0.410 local terms energy: -53.341054 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -4.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -104.356061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.356061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.356061 (E_RNA) where: Base-Base interactions energy: -48.999 where: short stacking energy: -18.463 Base-Backbone interact. energy: 0.698 local terms energy: -56.055641 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -4.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -81.975652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.975652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.975652 (E_RNA) where: Base-Base interactions energy: -30.113 where: short stacking energy: -26.401 Base-Backbone interact. energy: 4.481 local terms energy: -56.343817 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -3.593 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: 71 Temperature: 0.900000 Total energy: -225.100481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.100481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.100481 (E_RNA) where: Base-Base interactions energy: -143.074 where: short stacking energy: -63.967 Base-Backbone interact. energy: -0.947 local terms energy: -81.079667 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -214.079603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.079603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.079603 (E_RNA) where: Base-Base interactions energy: -144.622 where: short stacking energy: -56.565 Base-Backbone interact. energy: -0.101 local terms energy: -69.356803 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -13.274 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: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -205.575716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.575716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.575716 (E_RNA) where: Base-Base interactions energy: -136.288 where: short stacking energy: -63.150 Base-Backbone interact. energy: -0.108 local terms energy: -69.179787 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -10.071 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -13.544 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: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -194.862319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.862319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.862319 (E_RNA) where: Base-Base interactions energy: -116.509 where: short stacking energy: -69.243 Base-Backbone interact. energy: -0.000 local terms energy: -78.353382 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -181.181959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.181959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.181959 (E_RNA) where: Base-Base interactions energy: -113.702 where: short stacking energy: -54.482 Base-Backbone interact. energy: -0.123 local terms energy: -67.357047 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -9.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -105.629433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.629433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.629433 (E_RNA) where: Base-Base interactions energy: -45.124 where: short stacking energy: -44.062 Base-Backbone interact. energy: 0.493 local terms energy: -60.998702 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -6.959 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: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -89.558810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.558810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.558810 (E_RNA) where: Base-Base interactions energy: -29.575 where: short stacking energy: -26.710 Base-Backbone interact. energy: -0.092 local terms energy: -59.892021 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -9.373 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -4.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -85.732904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.732904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.732904 (E_RNA) where: Base-Base interactions energy: -37.804 where: short stacking energy: -37.804 Base-Backbone interact. energy: -0.171 local terms energy: -47.757967 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -12.102 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -83.863993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.863993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.863993 (E_RNA) where: Base-Base interactions energy: -36.369 where: short stacking energy: -29.443 Base-Backbone interact. energy: -0.529 local terms energy: -46.966303 where: bonds (distance) C4'-P energy: -10.669 bonds (distance) P-C4' energy: -9.959 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -78.180314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.180314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.180314 (E_RNA) where: Base-Base interactions energy: -37.133 where: short stacking energy: -16.759 Base-Backbone interact. energy: -0.563 local terms energy: -40.484779 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -7.441 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: 3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -214.409802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.409802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.409802 (E_RNA) where: Base-Base interactions energy: -129.901 where: short stacking energy: -69.655 Base-Backbone interact. energy: -0.009 local terms energy: -84.499895 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -21.405 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: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -212.839662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.839662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.839662 (E_RNA) where: Base-Base interactions energy: -141.342 where: short stacking energy: -51.522 Base-Backbone interact. energy: -2.616 local terms energy: -68.881680 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -17.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -192.303877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.303877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.303877 (E_RNA) where: Base-Base interactions energy: -117.642 where: short stacking energy: -52.234 Base-Backbone interact. energy: -0.005 local terms energy: -74.656551 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -193.418149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.418149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.418149 (E_RNA) where: Base-Base interactions energy: -119.577 where: short stacking energy: -63.244 Base-Backbone interact. energy: -0.003 local terms energy: -73.838510 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -10.185 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: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -185.327440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.327440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.327440 (E_RNA) where: Base-Base interactions energy: -110.635 where: short stacking energy: -49.181 Base-Backbone interact. energy: -1.066 local terms energy: -73.626901 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -18.931 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: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -105.435789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.435789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.435789 (E_RNA) where: Base-Base interactions energy: -39.851 where: short stacking energy: -39.851 Base-Backbone interact. energy: -0.064 local terms energy: -65.519931 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -9.942 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: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -107.918360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.918360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.918360 (E_RNA) where: Base-Base interactions energy: -51.102 where: short stacking energy: -28.093 Base-Backbone interact. energy: -0.168 local terms energy: -56.648306 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -9.026 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: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -105.591765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.591765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.591765 (E_RNA) where: Base-Base interactions energy: -41.280 where: short stacking energy: -41.280 Base-Backbone interact. energy: -0.572 local terms energy: -63.739687 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -6.205 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: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -88.755023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.755023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.755023 (E_RNA) where: Base-Base interactions energy: -41.955 where: short stacking energy: -36.440 Base-Backbone interact. energy: 0.501 local terms energy: -47.301216 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -3.200 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -79.871009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.871009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.871009 (E_RNA) where: Base-Base interactions energy: -32.651 where: short stacking energy: -31.981 Base-Backbone interact. energy: -1.030 local terms energy: -46.190116 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -10.142 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -214.216374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.216374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.216374 (E_RNA) where: Base-Base interactions energy: -133.346 where: short stacking energy: -68.937 Base-Backbone interact. energy: 0.070 local terms energy: -80.940435 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -224.083355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.083355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.083355 (E_RNA) where: Base-Base interactions energy: -147.245 where: short stacking energy: -61.275 Base-Backbone interact. energy: -0.282 local terms energy: -76.556790 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -193.369757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.369757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.369757 (E_RNA) where: Base-Base interactions energy: -132.937 where: short stacking energy: -61.556 Base-Backbone interact. energy: -0.105 local terms energy: -60.327327 where: bonds (distance) C4'-P energy: -6.546 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -16.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -192.267563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.267563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.267563 (E_RNA) where: Base-Base interactions energy: -122.324 where: short stacking energy: -57.073 Base-Backbone interact. energy: -0.001 local terms energy: -69.941971 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -17.937 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: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -190.981054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.981054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.981054 (E_RNA) where: Base-Base interactions energy: -123.085 where: short stacking energy: -65.912 Base-Backbone interact. energy: -0.128 local terms energy: -67.767697 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -13.604 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: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -102.675654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.675654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.675654 (E_RNA) where: Base-Base interactions energy: -46.800 where: short stacking energy: -36.494 Base-Backbone interact. energy: -0.020 local terms energy: -55.856044 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -90.589734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.589734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.589734 (E_RNA) where: Base-Base interactions energy: -38.717 where: short stacking energy: -35.235 Base-Backbone interact. energy: -0.100 local terms energy: -51.773541 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -91.318736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.318736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.318736 (E_RNA) where: Base-Base interactions energy: -33.270 where: short stacking energy: -30.927 Base-Backbone interact. energy: -0.229 local terms energy: -57.819893 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -2.926 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: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -84.943432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.943432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.943432 (E_RNA) where: Base-Base interactions energy: -34.370 where: short stacking energy: -30.457 Base-Backbone interact. energy: 1.858 local terms energy: -52.431344 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -11.321 flat angles P-C4'-P energy: -8.597 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: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -114.033808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.033808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.033808 (E_RNA) where: Base-Base interactions energy: -68.040 where: short stacking energy: -23.223 Base-Backbone interact. energy: -0.406 local terms energy: -45.587791 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -11.300 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: 0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -225.839900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.839900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.839900 (E_RNA) where: Base-Base interactions energy: -151.644 where: short stacking energy: -60.668 Base-Backbone interact. energy: -1.029 local terms energy: -73.166018 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -12.134 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -20.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -210.303549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.303549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.303549 (E_RNA) where: Base-Base interactions energy: -133.611 where: short stacking energy: -69.414 Base-Backbone interact. energy: -0.020 local terms energy: -76.672580 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -22.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -211.238072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.238072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.238072 (E_RNA) where: Base-Base interactions energy: -133.387 where: short stacking energy: -66.546 Base-Backbone interact. energy: -0.988 local terms energy: -76.863382 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -206.098304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.098304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.098304 (E_RNA) where: Base-Base interactions energy: -136.232 where: short stacking energy: -66.669 Base-Backbone interact. energy: -0.004 local terms energy: -69.861989 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -11.207 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -188.110186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.110186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.110186 (E_RNA) where: Base-Base interactions energy: -112.314 where: short stacking energy: -54.450 Base-Backbone interact. energy: -0.113 local terms energy: -75.683381 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -114.151670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.151670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.151670 (E_RNA) where: Base-Base interactions energy: -58.234 where: short stacking energy: -38.773 Base-Backbone interact. energy: 0.119 local terms energy: -56.036926 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -11.570 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -7.614 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: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -103.836183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.836183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.836183 (E_RNA) where: Base-Base interactions energy: -49.050 where: short stacking energy: -32.982 Base-Backbone interact. energy: -0.290 local terms energy: -54.495538 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -8.003 flat angles P-C4'-P energy: -3.689 tors. eta vs tors. theta energy: -9.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -89.938605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.938605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.938605 (E_RNA) where: Base-Base interactions energy: -32.311 where: short stacking energy: -32.311 Base-Backbone interact. energy: -0.163 local terms energy: -57.464534 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -6.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -89.006647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.006647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.006647 (E_RNA) where: Base-Base interactions energy: -35.098 where: short stacking energy: -35.098 Base-Backbone interact. energy: 0.578 local terms energy: -54.486704 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -1.624 tors. eta vs tors. theta energy: -7.780 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: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -84.732476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.732476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.732476 (E_RNA) where: Base-Base interactions energy: -28.544 where: short stacking energy: -19.121 Base-Backbone interact. energy: -0.312 local terms energy: -55.876340 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: 0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -235.726177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.726177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.726177 (E_RNA) where: Base-Base interactions energy: -155.674 where: short stacking energy: -71.602 Base-Backbone interact. energy: -1.858 local terms energy: -78.194018 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -216.140529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.140529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.140529 (E_RNA) where: Base-Base interactions energy: -135.870 where: short stacking energy: -59.227 Base-Backbone interact. energy: -1.326 local terms energy: -78.944289 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -203.289675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.289675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.289675 (E_RNA) where: Base-Base interactions energy: -125.219 where: short stacking energy: -64.370 Base-Backbone interact. energy: -0.014 local terms energy: -78.055855 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -11.254 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: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -206.402598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.402598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.402598 (E_RNA) where: Base-Base interactions energy: -135.759 where: short stacking energy: -59.828 Base-Backbone interact. energy: -0.007 local terms energy: -70.636425 where: bonds (distance) C4'-P energy: -11.282 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -18.528 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: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -182.044861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.044861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.044861 (E_RNA) where: Base-Base interactions energy: -117.192 where: short stacking energy: -53.163 Base-Backbone interact. energy: -0.014 local terms energy: -64.838609 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -14.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -101.573048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.573048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.573048 (E_RNA) where: Base-Base interactions energy: -34.718 where: short stacking energy: -34.718 Base-Backbone interact. energy: -0.035 local terms energy: -66.820003 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -100.248554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.248554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.248554 (E_RNA) where: Base-Base interactions energy: -42.622 where: short stacking energy: -28.467 Base-Backbone interact. energy: -0.171 local terms energy: -57.455558 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -5.099 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -91.759476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.759476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.759476 (E_RNA) where: Base-Base interactions energy: -32.761 where: short stacking energy: -31.288 Base-Backbone interact. energy: -0.209 local terms energy: -58.789728 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -3.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -88.553773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.553773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.553773 (E_RNA) where: Base-Base interactions energy: -25.304 where: short stacking energy: -25.304 Base-Backbone interact. energy: -0.173 local terms energy: -63.077463 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -6.453 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: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -76.521824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.521824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.521824 (E_RNA) where: Base-Base interactions energy: -28.709 where: short stacking energy: -25.122 Base-Backbone interact. energy: -0.132 local terms energy: -47.681522 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -11.936 flat angles P-C4'-P energy: -3.552 tors. eta vs tors. theta energy: -1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -241.808436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.808436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.808436 (E_RNA) where: Base-Base interactions energy: -163.357 where: short stacking energy: -66.207 Base-Backbone interact. energy: 1.338 local terms energy: -79.789716 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -227.257375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.257375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.257375 (E_RNA) where: Base-Base interactions energy: -151.653 where: short stacking energy: -65.043 Base-Backbone interact. energy: -1.181 local terms energy: -74.422968 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -197.952503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.952503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.952503 (E_RNA) where: Base-Base interactions energy: -123.458 where: short stacking energy: -62.428 Base-Backbone interact. energy: -0.003 local terms energy: -74.490901 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -186.510175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.510175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.510175 (E_RNA) where: Base-Base interactions energy: -118.439 where: short stacking energy: -48.740 Base-Backbone interact. energy: -0.596 local terms energy: -67.475050 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -17.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -199.121070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.121070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.121070 (E_RNA) where: Base-Base interactions energy: -132.925 where: short stacking energy: -60.306 Base-Backbone interact. energy: -0.031 local terms energy: -66.165227 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -12.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -117.513798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.513798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.513798 (E_RNA) where: Base-Base interactions energy: -57.355 where: short stacking energy: -32.585 Base-Backbone interact. energy: -0.573 local terms energy: -59.585709 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -9.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -94.668300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.668300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.668300 (E_RNA) where: Base-Base interactions energy: -41.988 where: short stacking energy: -41.878 Base-Backbone interact. energy: 1.555 local terms energy: -54.236009 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -11.093 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -94.451055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.451055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.451055 (E_RNA) where: Base-Base interactions energy: -40.079 where: short stacking energy: -40.079 Base-Backbone interact. energy: -0.011 local terms energy: -54.360468 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -4.158 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -107.614722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.614722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.614722 (E_RNA) where: Base-Base interactions energy: -47.353 where: short stacking energy: -48.519 Base-Backbone interact. energy: -0.030 local terms energy: -60.231499 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -83.978531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.978531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.978531 (E_RNA) where: Base-Base interactions energy: -37.237 where: short stacking energy: -33.571 Base-Backbone interact. energy: -0.144 local terms energy: -46.597574 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -7.388 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -3.301 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: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -227.983154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.983154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.983154 (E_RNA) where: Base-Base interactions energy: -148.488 where: short stacking energy: -61.982 Base-Backbone interact. energy: -0.102 local terms energy: -79.393336 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -228.567549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.567549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.567549 (E_RNA) where: Base-Base interactions energy: -152.965 where: short stacking energy: -71.666 Base-Backbone interact. energy: -0.553 local terms energy: -75.048713 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -11.437 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -21.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -203.535696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.535696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.535696 (E_RNA) where: Base-Base interactions energy: -132.224 where: short stacking energy: -61.642 Base-Backbone interact. energy: -0.052 local terms energy: -71.259602 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -17.459 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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -214.216451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.216451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.216451 (E_RNA) where: Base-Base interactions energy: -138.597 where: short stacking energy: -68.440 Base-Backbone interact. energy: -0.015 local terms energy: -75.604550 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -15.987 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: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -188.755868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.755868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.755868 (E_RNA) where: Base-Base interactions energy: -113.797 where: short stacking energy: -56.395 Base-Backbone interact. energy: -0.036 local terms energy: -74.922521 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -132.175822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.175822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.175822 (E_RNA) where: Base-Base interactions energy: -84.470 where: short stacking energy: -54.357 Base-Backbone interact. energy: -0.056 local terms energy: -47.649619 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -5.315 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -16.214 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: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -93.721943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.721943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.721943 (E_RNA) where: Base-Base interactions energy: -40.685 where: short stacking energy: -25.517 Base-Backbone interact. energy: -0.226 local terms energy: -52.810910 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -1.186 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: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -104.605998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.605998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.605998 (E_RNA) where: Base-Base interactions energy: -54.758 where: short stacking energy: -38.041 Base-Backbone interact. energy: -0.142 local terms energy: -49.705345 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -85.238806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.238806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.238806 (E_RNA) where: Base-Base interactions energy: -27.890 where: short stacking energy: -22.450 Base-Backbone interact. energy: -1.064 local terms energy: -56.284044 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -2.836 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: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -80.725289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.725289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.725289 (E_RNA) where: Base-Base interactions energy: -36.098 where: short stacking energy: -25.598 Base-Backbone interact. energy: 0.684 local terms energy: -45.310504 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -10.575 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -0.441 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: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -231.029711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.029711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.029711 (E_RNA) where: Base-Base interactions energy: -152.104 where: short stacking energy: -70.964 Base-Backbone interact. energy: -0.131 local terms energy: -78.794545 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -21.832 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: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -234.986177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.986177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.986177 (E_RNA) where: Base-Base interactions energy: -157.828 where: short stacking energy: -56.812 Base-Backbone interact. energy: -0.380 local terms energy: -76.777979 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -19.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -217.089045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.089045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.089045 (E_RNA) where: Base-Base interactions energy: -148.568 where: short stacking energy: -60.725 Base-Backbone interact. energy: -0.156 local terms energy: -68.365375 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -16.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -185.653541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.653541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.653541 (E_RNA) where: Base-Base interactions energy: -116.916 where: short stacking energy: -58.109 Base-Backbone interact. energy: -0.002 local terms energy: -68.735198 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -13.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -178.343806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.343806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.343806 (E_RNA) where: Base-Base interactions energy: -111.672 where: short stacking energy: -50.704 Base-Backbone interact. energy: -0.037 local terms energy: -66.634460 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -11.953 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -14.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -106.249758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.249758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.249758 (E_RNA) where: Base-Base interactions energy: -50.886 where: short stacking energy: -42.920 Base-Backbone interact. energy: 1.013 local terms energy: -56.376050 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -9.495 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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -93.339531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.339531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.339531 (E_RNA) where: Base-Base interactions energy: -44.570 where: short stacking energy: -34.747 Base-Backbone interact. energy: -0.040 local terms energy: -48.730031 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: 1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -98.457677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.457677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.457677 (E_RNA) where: Base-Base interactions energy: -52.350 where: short stacking energy: -26.209 Base-Backbone interact. energy: -0.106 local terms energy: -46.002518 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -9.745 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: 0.069 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: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -98.789063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.789063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.789063 (E_RNA) where: Base-Base interactions energy: -52.372 where: short stacking energy: -29.941 Base-Backbone interact. energy: -0.390 local terms energy: -46.026992 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -7.490 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -4.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -79.759693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.759693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.759693 (E_RNA) where: Base-Base interactions energy: -34.870 where: short stacking energy: -30.232 Base-Backbone interact. energy: -0.058 local terms energy: -44.831966 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -11.784 flat angles P-C4'-P energy: -2.516 tors. eta vs tors. theta energy: -0.630 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: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -227.053584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.053584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.053584 (E_RNA) where: Base-Base interactions energy: -149.957 where: short stacking energy: -57.345 Base-Backbone interact. energy: -1.659 local terms energy: -75.437578 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -235.006517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.006517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.006517 (E_RNA) where: Base-Base interactions energy: -162.612 where: short stacking energy: -55.217 Base-Backbone interact. energy: -0.478 local terms energy: -71.916015 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -17.202 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: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -235.823514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.823514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.823514 (E_RNA) where: Base-Base interactions energy: -157.382 where: short stacking energy: -61.277 Base-Backbone interact. energy: -0.300 local terms energy: -78.142074 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -16.576 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: 79 Temperature: 1.050000 Total energy: -177.228368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.228368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.228368 (E_RNA) where: Base-Base interactions energy: -104.547 where: short stacking energy: -60.801 Base-Backbone interact. energy: -0.126 local terms energy: -72.555045 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -178.290785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.290785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.290785 (E_RNA) where: Base-Base interactions energy: -115.168 where: short stacking energy: -55.144 Base-Backbone interact. energy: -0.139 local terms energy: -62.984132 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -14.634 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: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -109.017823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.017823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.017823 (E_RNA) where: Base-Base interactions energy: -51.091 where: short stacking energy: -41.768 Base-Backbone interact. energy: -0.954 local terms energy: -56.973115 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -8.794 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -8.423 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: 79 Temperature: 1.200000 Total energy: -94.484000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.484000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.484000 (E_RNA) where: Base-Base interactions energy: -39.387 where: short stacking energy: -26.851 Base-Backbone interact. energy: -0.717 local terms energy: -54.380396 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -3.341 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: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -82.321300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.321300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.321300 (E_RNA) where: Base-Base interactions energy: -26.166 where: short stacking energy: -22.978 Base-Backbone interact. energy: -0.124 local terms energy: -56.031320 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -3.792 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: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -96.987431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.987431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.987431 (E_RNA) where: Base-Base interactions energy: -43.622 where: short stacking energy: -33.574 Base-Backbone interact. energy: -0.119 local terms energy: -53.246956 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -76.439560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.439560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.439560 (E_RNA) where: Base-Base interactions energy: -31.721 where: short stacking energy: -13.344 Base-Backbone interact. energy: -0.767 local terms energy: -43.951655 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -5.428 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: 0.531 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: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -243.216023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.216023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.216023 (E_RNA) where: Base-Base interactions energy: -171.338 where: short stacking energy: -62.457 Base-Backbone interact. energy: -0.382 local terms energy: -71.495743 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -224.139457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.139457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.139457 (E_RNA) where: Base-Base interactions energy: -150.428 where: short stacking energy: -67.308 Base-Backbone interact. energy: -2.050 local terms energy: -71.662053 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -20.292 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: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -232.895201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.895201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.895201 (E_RNA) where: Base-Base interactions energy: -164.338 where: short stacking energy: -59.309 Base-Backbone interact. energy: -0.204 local terms energy: -68.353271 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -14.635 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: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -187.711334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.711334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.711334 (E_RNA) where: Base-Base interactions energy: -114.945 where: short stacking energy: -48.162 Base-Backbone interact. energy: -0.115 local terms energy: -72.650591 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -189.234345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.234345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.234345 (E_RNA) where: Base-Base interactions energy: -119.228 where: short stacking energy: -47.942 Base-Backbone interact. energy: -0.655 local terms energy: -69.350857 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -8.818 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: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -127.269575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.269575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.269575 (E_RNA) where: Base-Base interactions energy: -69.924 where: short stacking energy: -47.743 Base-Backbone interact. energy: -0.017 local terms energy: -57.327966 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -10.077 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -108.168727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.168727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.168727 (E_RNA) where: Base-Base interactions energy: -56.024 where: short stacking energy: -56.224 Base-Backbone interact. energy: -0.058 local terms energy: -52.086404 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -8.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -92.414840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.414840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.414840 (E_RNA) where: Base-Base interactions energy: -40.545 where: short stacking energy: -37.608 Base-Backbone interact. energy: -0.159 local terms energy: -51.710537 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -11.684 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -91.914030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.914030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.914030 (E_RNA) where: Base-Base interactions energy: -40.983 where: short stacking energy: -26.583 Base-Backbone interact. energy: -0.307 local terms energy: -50.624187 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -5.413 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -75.506201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.506201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.506201 (E_RNA) where: Base-Base interactions energy: -23.186 where: short stacking energy: -17.145 Base-Backbone interact. energy: -0.996 local terms energy: -51.324485 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: 1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -242.699398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.699398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.699398 (E_RNA) where: Base-Base interactions energy: -157.045 where: short stacking energy: -66.611 Base-Backbone interact. energy: -0.390 local terms energy: -85.263931 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -21.254 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: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -232.412974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.412974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.412974 (E_RNA) where: Base-Base interactions energy: -152.267 where: short stacking energy: -52.547 Base-Backbone interact. energy: -0.457 local terms energy: -79.688034 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -15.760 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: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -221.492862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.492862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.492862 (E_RNA) where: Base-Base interactions energy: -145.578 where: short stacking energy: -69.149 Base-Backbone interact. energy: -0.844 local terms energy: -75.070549 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -196.895279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.895279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.895279 (E_RNA) where: Base-Base interactions energy: -125.740 where: short stacking energy: -58.052 Base-Backbone interact. energy: -0.012 local terms energy: -71.143646 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -16.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -173.584039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.584039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.584039 (E_RNA) where: Base-Base interactions energy: -113.611 where: short stacking energy: -48.951 Base-Backbone interact. energy: -0.046 local terms energy: -59.927084 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -3.951 tors. eta vs tors. theta energy: -13.737 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: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -98.517064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.517064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.517064 (E_RNA) where: Base-Base interactions energy: -39.841 where: short stacking energy: -39.841 Base-Backbone interact. energy: 0.447 local terms energy: -59.123003 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -2.033 tors. eta vs tors. theta energy: -12.346 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: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -104.021194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.021194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.021194 (E_RNA) where: Base-Base interactions energy: -44.600 where: short stacking energy: -43.306 Base-Backbone interact. energy: -0.353 local terms energy: -59.068114 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -11.657 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -4.712 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: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -91.286717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.286717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.286717 (E_RNA) where: Base-Base interactions energy: -38.028 where: short stacking energy: -19.499 Base-Backbone interact. energy: -0.326 local terms energy: -52.932242 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -12.446 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -88.297739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.297739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.297739 (E_RNA) where: Base-Base interactions energy: -31.191 where: short stacking energy: -31.191 Base-Backbone interact. energy: 0.084 local terms energy: -57.190554 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -12.390 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -6.403 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: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -79.959886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.959886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.959886 (E_RNA) where: Base-Base interactions energy: -26.694 where: short stacking energy: -26.694 Base-Backbone interact. energy: -0.189 local terms energy: -53.076360 where: bonds (distance) C4'-P energy: -9.669 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -3.832 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: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -243.791102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.791102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.791102 (E_RNA) where: Base-Base interactions energy: -164.884 where: short stacking energy: -65.900 Base-Backbone interact. energy: -0.077 local terms energy: -78.830123 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -19.384 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: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -240.013529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.013529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.013529 (E_RNA) where: Base-Base interactions energy: -163.274 where: short stacking energy: -60.537 Base-Backbone interact. energy: -0.438 local terms energy: -76.300789 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -18.287 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: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -220.708620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.708620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.708620 (E_RNA) where: Base-Base interactions energy: -142.510 where: short stacking energy: -64.024 Base-Backbone interact. energy: 0.355 local terms energy: -78.554039 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -193.255129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.255129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.255129 (E_RNA) where: Base-Base interactions energy: -127.284 where: short stacking energy: -64.466 Base-Backbone interact. energy: -0.027 local terms energy: -65.944113 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -2.880 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -168.151153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.151153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.151153 (E_RNA) where: Base-Base interactions energy: -107.461 where: short stacking energy: -36.521 Base-Backbone interact. energy: -0.671 local terms energy: -60.018389 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -96.397923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.397923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.397923 (E_RNA) where: Base-Base interactions energy: -37.733 where: short stacking energy: -32.461 Base-Backbone interact. energy: -0.129 local terms energy: -58.536192 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -119.275096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.275096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.275096 (E_RNA) where: Base-Base interactions energy: -69.808 where: short stacking energy: -29.628 Base-Backbone interact. energy: -0.767 local terms energy: -48.700261 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -91.688608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.688608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.688608 (E_RNA) where: Base-Base interactions energy: -36.586 where: short stacking energy: -32.697 Base-Backbone interact. energy: -0.029 local terms energy: -55.073951 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -10.351 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -94.252082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.252082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.252082 (E_RNA) where: Base-Base interactions energy: -38.834 where: short stacking energy: -34.932 Base-Backbone interact. energy: -1.058 local terms energy: -54.360157 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -6.569 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -6.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -82.397451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.397451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.397451 (E_RNA) where: Base-Base interactions energy: -32.110 where: short stacking energy: -30.623 Base-Backbone interact. energy: -0.017 local terms energy: -50.269766 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -10.061 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -240.660843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.660843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.660843 (E_RNA) where: Base-Base interactions energy: -160.262 where: short stacking energy: -71.417 Base-Backbone interact. energy: -0.775 local terms energy: -79.624768 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -223.477917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.477917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.477917 (E_RNA) where: Base-Base interactions energy: -143.639 where: short stacking energy: -64.331 Base-Backbone interact. energy: 0.020 local terms energy: -79.859241 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -20.585 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: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -226.984456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.984456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.984456 (E_RNA) where: Base-Base interactions energy: -153.976 where: short stacking energy: -62.084 Base-Backbone interact. energy: 0.084 local terms energy: -73.091757 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -180.148946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.148946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.148946 (E_RNA) where: Base-Base interactions energy: -112.362 where: short stacking energy: -45.843 Base-Backbone interact. energy: -0.191 local terms energy: -67.596070 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -9.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -185.389913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.389913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.389913 (E_RNA) where: Base-Base interactions energy: -119.835 where: short stacking energy: -58.508 Base-Backbone interact. energy: 0.219 local terms energy: -65.773731 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -11.487 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -116.493158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.493158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.493158 (E_RNA) where: Base-Base interactions energy: -63.778 where: short stacking energy: -32.672 Base-Backbone interact. energy: 1.787 local terms energy: -54.501448 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -4.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -92.108604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.108604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.108604 (E_RNA) where: Base-Base interactions energy: -37.095 where: short stacking energy: -27.653 Base-Backbone interact. energy: -0.444 local terms energy: -54.569204 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -90.766764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.766764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.766764 (E_RNA) where: Base-Base interactions energy: -39.071 where: short stacking energy: -39.071 Base-Backbone interact. energy: -0.110 local terms energy: -51.586090 where: bonds (distance) C4'-P energy: -8.966 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -5.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -96.574849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.574849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.574849 (E_RNA) where: Base-Base interactions energy: -38.037 where: short stacking energy: -36.898 Base-Backbone interact. energy: -0.033 local terms energy: -58.505521 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -12.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -73.603677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.603677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.603677 (E_RNA) where: Base-Base interactions energy: -23.252 where: short stacking energy: -21.174 Base-Backbone interact. energy: -0.169 local terms energy: -50.182291 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -9.328 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -235.683748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.683748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.683748 (E_RNA) where: Base-Base interactions energy: -166.052 where: short stacking energy: -59.996 Base-Backbone interact. energy: -0.536 local terms energy: -69.095662 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -12.335 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: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -223.096782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.096782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.096782 (E_RNA) where: Base-Base interactions energy: -147.359 where: short stacking energy: -70.479 Base-Backbone interact. energy: -0.320 local terms energy: -75.417659 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -21.070 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: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -225.248225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.248225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.248225 (E_RNA) where: Base-Base interactions energy: -153.567 where: short stacking energy: -60.610 Base-Backbone interact. energy: -0.831 local terms energy: -70.849445 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -11.795 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: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -187.733910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.733910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.733910 (E_RNA) where: Base-Base interactions energy: -120.126 where: short stacking energy: -65.379 Base-Backbone interact. energy: -0.091 local terms energy: -67.517075 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -191.032998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.032998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.032998 (E_RNA) where: Base-Base interactions energy: -114.656 where: short stacking energy: -53.401 Base-Backbone interact. energy: -0.003 local terms energy: -76.373320 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -18.443 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: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -108.557772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.557772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.557772 (E_RNA) where: Base-Base interactions energy: -51.119 where: short stacking energy: -36.556 Base-Backbone interact. energy: 0.432 local terms energy: -57.870604 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -8.921 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: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -102.613581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.613581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.613581 (E_RNA) where: Base-Base interactions energy: -43.170 where: short stacking energy: -41.565 Base-Backbone interact. energy: 0.787 local terms energy: -60.230398 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -105.400338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.400338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.400338 (E_RNA) where: Base-Base interactions energy: -53.233 where: short stacking energy: -41.414 Base-Backbone interact. energy: -0.103 local terms energy: -52.064542 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -10.416 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -92.345168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.345168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.345168 (E_RNA) where: Base-Base interactions energy: -32.437 where: short stacking energy: -31.746 Base-Backbone interact. energy: 0.144 local terms energy: -60.052108 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -4.671 tors. eta vs tors. theta energy: -4.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -82.898707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.898707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.898707 (E_RNA) where: Base-Base interactions energy: -31.919 where: short stacking energy: -25.344 Base-Backbone interact. energy: -0.102 local terms energy: -50.877776 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -9.328 flat angles P-C4'-P energy: -5.405 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: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -237.486764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.486764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.486764 (E_RNA) where: Base-Base interactions energy: -159.102 where: short stacking energy: -63.728 Base-Backbone interact. energy: 0.177 local terms energy: -78.562129 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -16.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -242.355413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.355413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.355413 (E_RNA) where: Base-Base interactions energy: -169.290 where: short stacking energy: -65.029 Base-Backbone interact. energy: -0.102 local terms energy: -72.963204 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -214.083464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.083464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.083464 (E_RNA) where: Base-Base interactions energy: -148.063 where: short stacking energy: -63.978 Base-Backbone interact. energy: -0.162 local terms energy: -65.858862 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -15.298 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: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -205.295864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.295864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.295864 (E_RNA) where: Base-Base interactions energy: -127.441 where: short stacking energy: -64.690 Base-Backbone interact. energy: -0.466 local terms energy: -77.388681 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -179.665218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.665218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.665218 (E_RNA) where: Base-Base interactions energy: -106.351 where: short stacking energy: -43.429 Base-Backbone interact. energy: -0.855 local terms energy: -72.459393 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -97.165894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.165894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.165894 (E_RNA) where: Base-Base interactions energy: -33.546 where: short stacking energy: -33.105 Base-Backbone interact. energy: -0.023 local terms energy: -63.596301 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -10.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -92.843634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.843634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.843634 (E_RNA) where: Base-Base interactions energy: -29.769 where: short stacking energy: -26.450 Base-Backbone interact. energy: -0.009 local terms energy: -63.065816 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -5.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -113.920676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.920676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.920676 (E_RNA) where: Base-Base interactions energy: -50.392 where: short stacking energy: -46.852 Base-Backbone interact. energy: -0.122 local terms energy: -63.407176 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -10.670 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: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -85.765036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.765036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.765036 (E_RNA) where: Base-Base interactions energy: -35.972 where: short stacking energy: -20.131 Base-Backbone interact. energy: -0.063 local terms energy: -49.729437 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -12.073 flat angles C4'-P-C4' energy: -8.093 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -4.405 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: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -80.372568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.372568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.372568 (E_RNA) where: Base-Base interactions energy: -29.671 where: short stacking energy: -29.671 Base-Backbone interact. energy: -0.030 local terms energy: -50.672215 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -10.920 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -234.034192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.034192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.034192 (E_RNA) where: Base-Base interactions energy: -159.228 where: short stacking energy: -55.591 Base-Backbone interact. energy: -0.965 local terms energy: -73.841108 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -231.844693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.844693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.844693 (E_RNA) where: Base-Base interactions energy: -157.165 where: short stacking energy: -57.861 Base-Backbone interact. energy: -0.676 local terms energy: -74.003728 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -17.640 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: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -209.008655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.008655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.008655 (E_RNA) where: Base-Base interactions energy: -134.370 where: short stacking energy: -56.252 Base-Backbone interact. energy: -2.995 local terms energy: -71.643392 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -13.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -186.118535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.118535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.118535 (E_RNA) where: Base-Base interactions energy: -112.249 where: short stacking energy: -53.658 Base-Backbone interact. energy: -0.018 local terms energy: -73.851254 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -15.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -194.798271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.798271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.798271 (E_RNA) where: Base-Base interactions energy: -117.183 where: short stacking energy: -60.804 Base-Backbone interact. energy: -0.917 local terms energy: -76.697831 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -17.506 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: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -97.250159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.250159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.250159 (E_RNA) where: Base-Base interactions energy: -37.973 where: short stacking energy: -36.658 Base-Backbone interact. energy: -0.071 local terms energy: -59.206717 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -104.804722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.804722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.804722 (E_RNA) where: Base-Base interactions energy: -57.584 where: short stacking energy: -20.378 Base-Backbone interact. energy: -0.478 local terms energy: -46.742577 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -10.279 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -93.405469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.405469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.405469 (E_RNA) where: Base-Base interactions energy: -38.381 where: short stacking energy: -28.853 Base-Backbone interact. energy: -0.203 local terms energy: -54.821933 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -7.383 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: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -101.919258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.919258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.919258 (E_RNA) where: Base-Base interactions energy: -46.878 where: short stacking energy: -35.736 Base-Backbone interact. energy: -0.526 local terms energy: -54.515366 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -84.523083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.523083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.523083 (E_RNA) where: Base-Base interactions energy: -35.985 where: short stacking energy: -25.775 Base-Backbone interact. energy: -0.167 local terms energy: -48.370185 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -1.730 tors. eta vs tors. theta energy: -1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -235.240468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.240468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.240468 (E_RNA) where: Base-Base interactions energy: -163.416 where: short stacking energy: -66.007 Base-Backbone interact. energy: -0.314 local terms energy: -71.510678 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -7.086 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: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -232.150229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.150229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.150229 (E_RNA) where: Base-Base interactions energy: -160.801 where: short stacking energy: -65.488 Base-Backbone interact. energy: -0.095 local terms energy: -71.253521 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -211.609974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.609974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.609974 (E_RNA) where: Base-Base interactions energy: -142.794 where: short stacking energy: -73.494 Base-Backbone interact. energy: -0.205 local terms energy: -68.611319 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -17.005 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: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -194.024836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.024836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.024836 (E_RNA) where: Base-Base interactions energy: -121.214 where: short stacking energy: -59.205 Base-Backbone interact. energy: -0.118 local terms energy: -72.693456 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -183.218330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.218330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.218330 (E_RNA) where: Base-Base interactions energy: -111.429 where: short stacking energy: -57.488 Base-Backbone interact. energy: -0.109 local terms energy: -71.680675 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -105.876458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.876458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.876458 (E_RNA) where: Base-Base interactions energy: -45.569 where: short stacking energy: -32.707 Base-Backbone interact. energy: -0.916 local terms energy: -59.391113 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -121.773600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.773600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.773600 (E_RNA) where: Base-Base interactions energy: -66.787 where: short stacking energy: -44.354 Base-Backbone interact. energy: -0.187 local terms energy: -54.799655 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: 0.676 tors. eta vs tors. theta energy: -13.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -89.066947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.066947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.066947 (E_RNA) where: Base-Base interactions energy: -35.046 where: short stacking energy: -23.475 Base-Backbone interact. energy: -0.505 local terms energy: -53.516208 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -2.670 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: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -81.679203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.679203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.679203 (E_RNA) where: Base-Base interactions energy: -27.075 where: short stacking energy: -25.982 Base-Backbone interact. energy: -0.232 local terms energy: -54.372413 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -9.464 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: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -81.069757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.069757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.069757 (E_RNA) where: Base-Base interactions energy: -32.814 where: short stacking energy: -21.648 Base-Backbone interact. energy: -0.046 local terms energy: -48.210371 where: bonds (distance) C4'-P energy: -10.430 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -7.845 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: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -233.501774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.501774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.501774 (E_RNA) where: Base-Base interactions energy: -161.424 where: short stacking energy: -55.601 Base-Backbone interact. energy: -0.428 local terms energy: -71.650213 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -235.433989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.433989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.433989 (E_RNA) where: Base-Base interactions energy: -156.755 where: short stacking energy: -58.201 Base-Backbone interact. energy: -0.447 local terms energy: -78.231395 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -15.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -210.428107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.428107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.428107 (E_RNA) where: Base-Base interactions energy: -135.771 where: short stacking energy: -59.518 Base-Backbone interact. energy: -0.561 local terms energy: -74.096436 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -19.820 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: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -203.595215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.595215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.595215 (E_RNA) where: Base-Base interactions energy: -124.216 where: short stacking energy: -60.725 Base-Backbone interact. energy: -0.085 local terms energy: -79.294198 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -119.895670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.895670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.895670 (E_RNA) where: Base-Base interactions energy: -50.820 where: short stacking energy: -50.587 Base-Backbone interact. energy: -0.101 local terms energy: -68.974848 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -189.458112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.458112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.458112 (E_RNA) where: Base-Base interactions energy: -122.649 where: short stacking energy: -53.556 Base-Backbone interact. energy: -0.155 local terms energy: -66.654911 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -16.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -112.807368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.807368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.807368 (E_RNA) where: Base-Base interactions energy: -65.257 where: short stacking energy: -37.033 Base-Backbone interact. energy: -0.455 local terms energy: -47.095652 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -3.364 tors. eta vs tors. theta energy: -4.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -84.475085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.475085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.475085 (E_RNA) where: Base-Base interactions energy: -29.667 where: short stacking energy: -28.939 Base-Backbone interact. energy: -0.711 local terms energy: -54.097243 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -1.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -91.963093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.963093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.963093 (E_RNA) where: Base-Base interactions energy: -35.007 where: short stacking energy: -20.690 Base-Backbone interact. energy: -0.148 local terms energy: -56.807956 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -5.137 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: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -94.563242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.563242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.563242 (E_RNA) where: Base-Base interactions energy: -41.433 where: short stacking energy: -26.185 Base-Backbone interact. energy: 1.746 local terms energy: -54.876256 where: bonds (distance) C4'-P energy: -10.592 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: 1.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -240.443666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.443666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.443666 (E_RNA) where: Base-Base interactions energy: -168.766 where: short stacking energy: -61.835 Base-Backbone interact. energy: 0.228 local terms energy: -71.905414 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -13.097 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -16.225 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: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -241.998644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.998644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.998644 (E_RNA) where: Base-Base interactions energy: -169.736 where: short stacking energy: -63.125 Base-Backbone interact. energy: 0.591 local terms energy: -72.853611 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -196.761244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.761244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.761244 (E_RNA) where: Base-Base interactions energy: -124.596 where: short stacking energy: -56.488 Base-Backbone interact. energy: -0.310 local terms energy: -71.856130 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -14.998 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: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -186.136280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.136280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.136280 (E_RNA) where: Base-Base interactions energy: -115.650 where: short stacking energy: -61.194 Base-Backbone interact. energy: -0.018 local terms energy: -70.467952 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -12.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -100.058986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.058986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.058986 (E_RNA) where: Base-Base interactions energy: -40.462 where: short stacking energy: -40.462 Base-Backbone interact. energy: -0.039 local terms energy: -59.558056 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -5.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -190.258092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.258092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.258092 (E_RNA) where: Base-Base interactions energy: -118.119 where: short stacking energy: -52.657 Base-Backbone interact. energy: -0.152 local terms energy: -71.987090 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -97.615954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.615954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.615954 (E_RNA) where: Base-Base interactions energy: -40.501 where: short stacking energy: -30.287 Base-Backbone interact. energy: -1.037 local terms energy: -56.078311 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -96.832443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.832443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.832443 (E_RNA) where: Base-Base interactions energy: -41.976 where: short stacking energy: -32.443 Base-Backbone interact. energy: -0.276 local terms energy: -54.580405 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -6.941 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: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -83.190188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.190188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.190188 (E_RNA) where: Base-Base interactions energy: -34.052 where: short stacking energy: -33.738 Base-Backbone interact. energy: 0.197 local terms energy: -49.335132 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: 0.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -84.578814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.578814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.578814 (E_RNA) where: Base-Base interactions energy: -30.888 where: short stacking energy: -21.942 Base-Backbone interact. energy: -0.151 local terms energy: -53.540145 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -2.849 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: 90 Temperature: 0.900000 Total energy: -238.921334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.921334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.921334 (E_RNA) where: Base-Base interactions energy: -160.969 where: short stacking energy: -64.606 Base-Backbone interact. energy: -1.014 local terms energy: -76.938921 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -17.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -231.504075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.504075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.504075 (E_RNA) where: Base-Base interactions energy: -159.717 where: short stacking energy: -57.968 Base-Backbone interact. energy: -0.113 local terms energy: -71.674001 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -198.878037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.878037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.878037 (E_RNA) where: Base-Base interactions energy: -129.531 where: short stacking energy: -59.420 Base-Backbone interact. energy: -0.002 local terms energy: -69.344962 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -191.919314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.919314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.919314 (E_RNA) where: Base-Base interactions energy: -122.185 where: short stacking energy: -54.500 Base-Backbone interact. energy: -0.749 local terms energy: -68.985667 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -13.927 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: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -191.063431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.063431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.063431 (E_RNA) where: Base-Base interactions energy: -113.947 where: short stacking energy: -58.951 Base-Backbone interact. energy: -0.013 local terms energy: -77.103487 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -93.381205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.381205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.381205 (E_RNA) where: Base-Base interactions energy: -43.133 where: short stacking energy: -43.133 Base-Backbone interact. energy: -0.023 local terms energy: -50.224665 where: bonds (distance) C4'-P energy: -8.335 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -107.195318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.195318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.195318 (E_RNA) where: Base-Base interactions energy: -56.661 where: short stacking energy: -36.404 Base-Backbone interact. energy: -0.209 local terms energy: -50.324990 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -9.594 flat angles C4'-P-C4' energy: -6.831 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -10.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -97.060294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.060294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.060294 (E_RNA) where: Base-Base interactions energy: -38.735 where: short stacking energy: -35.206 Base-Backbone interact. energy: -0.105 local terms energy: -58.219512 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -4.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -88.486411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.486411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.486411 (E_RNA) where: Base-Base interactions energy: -33.691 where: short stacking energy: -33.613 Base-Backbone interact. energy: -1.365 local terms energy: -53.430623 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -87.647784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.647784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.647784 (E_RNA) where: Base-Base interactions energy: -36.461 where: short stacking energy: -30.410 Base-Backbone interact. energy: 0.138 local terms energy: -51.324425 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -5.863 tors. eta vs tors. theta energy: -2.487 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: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -236.526312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.526312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.526312 (E_RNA) where: Base-Base interactions energy: -165.298 where: short stacking energy: -62.521 Base-Backbone interact. energy: -0.038 local terms energy: -71.190404 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -236.993166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.993166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.993166 (E_RNA) where: Base-Base interactions energy: -158.195 where: short stacking energy: -65.780 Base-Backbone interact. energy: -0.097 local terms energy: -78.700746 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -22.173 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: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -192.886802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.886802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.886802 (E_RNA) where: Base-Base interactions energy: -127.290 where: short stacking energy: -58.978 Base-Backbone interact. energy: -1.844 local terms energy: -63.752448 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -202.873815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.873815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.873815 (E_RNA) where: Base-Base interactions energy: -138.908 where: short stacking energy: -55.425 Base-Backbone interact. energy: -0.433 local terms energy: -63.531912 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -11.684 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -195.737159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.737159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.737159 (E_RNA) where: Base-Base interactions energy: -120.385 where: short stacking energy: -66.217 Base-Backbone interact. energy: -0.001 local terms energy: -75.351297 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -161.340025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.340025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.340025 (E_RNA) where: Base-Base interactions energy: -98.698 where: short stacking energy: -44.682 Base-Backbone interact. energy: -1.277 local terms energy: -61.364912 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -9.196 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: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -93.354977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.354977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.354977 (E_RNA) where: Base-Base interactions energy: -42.514 where: short stacking energy: -28.327 Base-Backbone interact. energy: -0.499 local terms energy: -50.341981 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -11.397 flat angles P-C4'-P energy: -10.639 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: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -89.315682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.315682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.315682 (E_RNA) where: Base-Base interactions energy: -32.745 where: short stacking energy: -25.142 Base-Backbone interact. energy: -0.125 local terms energy: -56.445668 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: 0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -97.177684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.177684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.177684 (E_RNA) where: Base-Base interactions energy: -37.034 where: short stacking energy: -36.513 Base-Backbone interact. energy: -0.381 local terms energy: -59.762467 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -90.605639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.605639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.605639 (E_RNA) where: Base-Base interactions energy: -41.097 where: short stacking energy: -35.011 Base-Backbone interact. energy: 0.312 local terms energy: -49.820248 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -5.217 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: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -236.667699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.667699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.667699 (E_RNA) where: Base-Base interactions energy: -158.423 where: short stacking energy: -63.282 Base-Backbone interact. energy: -0.235 local terms energy: -78.009603 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -17.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -228.232338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.232338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.232338 (E_RNA) where: Base-Base interactions energy: -146.447 where: short stacking energy: -61.124 Base-Backbone interact. energy: -0.103 local terms energy: -81.682799 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -191.440862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.440862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.440862 (E_RNA) where: Base-Base interactions energy: -122.116 where: short stacking energy: -59.773 Base-Backbone interact. energy: -0.020 local terms energy: -69.304495 where: bonds (distance) C4'-P energy: -10.578 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -211.724395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.724395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.724395 (E_RNA) where: Base-Base interactions energy: -136.214 where: short stacking energy: -56.290 Base-Backbone interact. energy: -1.493 local terms energy: -74.017637 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -19.534 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: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -181.043573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.043573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.043573 (E_RNA) where: Base-Base interactions energy: -107.536 where: short stacking energy: -56.062 Base-Backbone interact. energy: -0.041 local terms energy: -73.466693 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -179.563848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.563848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.563848 (E_RNA) where: Base-Base interactions energy: -117.031 where: short stacking energy: -52.558 Base-Backbone interact. energy: -0.365 local terms energy: -62.167229 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -11.368 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: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -87.417974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.417974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.417974 (E_RNA) where: Base-Base interactions energy: -31.804 where: short stacking energy: -28.971 Base-Backbone interact. energy: -0.110 local terms energy: -55.503942 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -6.100 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: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -92.913117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.913117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.913117 (E_RNA) where: Base-Base interactions energy: -36.432 where: short stacking energy: -36.432 Base-Backbone interact. energy: -0.036 local terms energy: -56.444977 where: bonds (distance) C4'-P energy: -9.755 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -7.405 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: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -88.287298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.287298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.287298 (E_RNA) where: Base-Base interactions energy: -36.163 where: short stacking energy: -26.997 Base-Backbone interact. energy: 0.886 local terms energy: -53.009796 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -78.319733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.319733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.319733 (E_RNA) where: Base-Base interactions energy: -39.349 where: short stacking energy: -26.353 Base-Backbone interact. energy: -0.276 local terms energy: -38.695095 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -10.921 flat angles C4'-P-C4' energy: -10.115 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: 0.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -241.403741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.403741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.403741 (E_RNA) where: Base-Base interactions energy: -166.739 where: short stacking energy: -69.817 Base-Backbone interact. energy: -0.486 local terms energy: -74.178669 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -234.275453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.275453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.275453 (E_RNA) where: Base-Base interactions energy: -159.385 where: short stacking energy: -66.376 Base-Backbone interact. energy: -0.098 local terms energy: -74.791749 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -14.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -195.402225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.402225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.402225 (E_RNA) where: Base-Base interactions energy: -126.980 where: short stacking energy: -62.688 Base-Backbone interact. energy: -0.008 local terms energy: -68.413996 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -16.382 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: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -231.455903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.455903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.455903 (E_RNA) where: Base-Base interactions energy: -154.127 where: short stacking energy: -64.441 Base-Backbone interact. energy: -0.577 local terms energy: -76.751243 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -172.113119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.113119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.113119 (E_RNA) where: Base-Base interactions energy: -106.331 where: short stacking energy: -55.248 Base-Backbone interact. energy: -0.087 local terms energy: -65.694882 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -9.874 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: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -123.462309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.462309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.462309 (E_RNA) where: Base-Base interactions energy: -68.345 where: short stacking energy: -46.331 Base-Backbone interact. energy: -0.255 local terms energy: -54.861926 where: bonds (distance) C4'-P energy: -10.644 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -176.461767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.461767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.461767 (E_RNA) where: Base-Base interactions energy: -107.483 where: short stacking energy: -49.970 Base-Backbone interact. energy: -0.478 local terms energy: -68.500854 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -103.571691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.571691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.571691 (E_RNA) where: Base-Base interactions energy: -58.218 where: short stacking energy: -33.929 Base-Backbone interact. energy: 3.836 local terms energy: -49.189428 where: bonds (distance) C4'-P energy: -7.342 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -2.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -84.044263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.044263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.044263 (E_RNA) where: Base-Base interactions energy: -32.128 where: short stacking energy: -12.901 Base-Backbone interact. energy: -0.543 local terms energy: -51.373399 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: 3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -75.795513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.795513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.795513 (E_RNA) where: Base-Base interactions energy: -28.540 where: short stacking energy: -25.611 Base-Backbone interact. energy: 3.347 local terms energy: -50.601852 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -235.723479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.723479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.723479 (E_RNA) where: Base-Base interactions energy: -152.915 where: short stacking energy: -68.968 Base-Backbone interact. energy: 0.533 local terms energy: -83.340897 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -16.335 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: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -234.250278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.250278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.250278 (E_RNA) where: Base-Base interactions energy: -162.126 where: short stacking energy: -66.528 Base-Backbone interact. energy: -0.108 local terms energy: -72.015529 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -18.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -211.450982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.450982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.450982 (E_RNA) where: Base-Base interactions energy: -142.507 where: short stacking energy: -62.753 Base-Backbone interact. energy: 0.106 local terms energy: -69.049866 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -221.140071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.140071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.140071 (E_RNA) where: Base-Base interactions energy: -147.759 where: short stacking energy: -65.576 Base-Backbone interact. energy: -0.256 local terms energy: -73.125900 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -11.777 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -16.713 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: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -178.129503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.129503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.129503 (E_RNA) where: Base-Base interactions energy: -106.309 where: short stacking energy: -51.025 Base-Backbone interact. energy: -0.009 local terms energy: -71.811527 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -111.047788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.047788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.047788 (E_RNA) where: Base-Base interactions energy: -63.950 where: short stacking energy: -37.911 Base-Backbone interact. energy: -0.899 local terms energy: -46.199289 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -9.863 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -0.262 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: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -175.734130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.734130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.734130 (E_RNA) where: Base-Base interactions energy: -104.720 where: short stacking energy: -45.790 Base-Backbone interact. energy: -0.909 local terms energy: -70.104446 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -3.715 tors. eta vs tors. theta energy: -18.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -98.771514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.771514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.771514 (E_RNA) where: Base-Base interactions energy: -48.109 where: short stacking energy: -38.911 Base-Backbone interact. energy: -0.237 local terms energy: -50.425770 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -11.158 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -6.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -98.085505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.085505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.085505 (E_RNA) where: Base-Base interactions energy: -38.638 where: short stacking energy: -37.209 Base-Backbone interact. energy: -0.269 local terms energy: -59.179312 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -11.788 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -80.933334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.933334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.933334 (E_RNA) where: Base-Base interactions energy: -38.196 where: short stacking energy: -23.094 Base-Backbone interact. energy: -0.262 local terms energy: -42.475422 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -7.822 flat angles P-C4'-P energy: -4.398 tors. eta vs tors. theta energy: -1.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -240.435816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.435816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.435816 (E_RNA) where: Base-Base interactions energy: -169.107 where: short stacking energy: -64.448 Base-Backbone interact. energy: 2.278 local terms energy: -73.606593 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -13.584 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: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -237.285604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.285604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.285604 (E_RNA) where: Base-Base interactions energy: -164.483 where: short stacking energy: -61.941 Base-Backbone interact. energy: -0.955 local terms energy: -71.848467 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -11.423 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -21.955 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: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -210.897299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.897299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.897299 (E_RNA) where: Base-Base interactions energy: -139.748 where: short stacking energy: -56.653 Base-Backbone interact. energy: -0.208 local terms energy: -70.942102 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -18.297 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: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -187.249824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.249824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.249824 (E_RNA) where: Base-Base interactions energy: -119.833 where: short stacking energy: -58.630 Base-Backbone interact. energy: -0.190 local terms energy: -67.226885 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -12.599 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -15.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -200.192843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.192843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.192843 (E_RNA) where: Base-Base interactions energy: -124.288 where: short stacking energy: -57.069 Base-Backbone interact. energy: -1.245 local terms energy: -74.660274 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -16.629 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -148.337842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.337842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.337842 (E_RNA) where: Base-Base interactions energy: -95.348 where: short stacking energy: -35.612 Base-Backbone interact. energy: -1.119 local terms energy: -51.871536 where: bonds (distance) C4'-P energy: -10.830 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -3.059 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: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -101.162554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.162554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.162554 (E_RNA) where: Base-Base interactions energy: -56.867 where: short stacking energy: -30.896 Base-Backbone interact. energy: -1.673 local terms energy: -42.622632 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -11.670 flat angles C4'-P-C4' energy: -9.867 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -90.692608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.692608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.692608 (E_RNA) where: Base-Base interactions energy: -43.192 where: short stacking energy: -32.650 Base-Backbone interact. energy: -0.015 local terms energy: -47.486182 where: bonds (distance) C4'-P energy: -9.643 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -3.000 tors. eta vs tors. theta energy: -5.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -82.679293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.679293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.679293 (E_RNA) where: Base-Base interactions energy: -31.530 where: short stacking energy: -31.530 Base-Backbone interact. energy: 0.819 local terms energy: -51.968539 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -3.152 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: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -82.312997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.312997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.312997 (E_RNA) where: Base-Base interactions energy: -32.315 where: short stacking energy: -30.044 Base-Backbone interact. energy: -0.247 local terms energy: -49.750874 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -9.550 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: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -240.263409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.263409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.263409 (E_RNA) where: Base-Base interactions energy: -162.080 where: short stacking energy: -66.146 Base-Backbone interact. energy: -0.983 local terms energy: -77.200223 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -236.510196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.510196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.510196 (E_RNA) where: Base-Base interactions energy: -162.352 where: short stacking energy: -73.159 Base-Backbone interact. energy: -0.540 local terms energy: -73.617778 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -19.259 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: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -206.897754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.897754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.897754 (E_RNA) where: Base-Base interactions energy: -129.818 where: short stacking energy: -60.825 Base-Backbone interact. energy: -0.004 local terms energy: -77.075531 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -192.303690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.303690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.303690 (E_RNA) where: Base-Base interactions energy: -120.658 where: short stacking energy: -54.595 Base-Backbone interact. energy: -0.014 local terms energy: -71.631669 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -208.959863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.959863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.959863 (E_RNA) where: Base-Base interactions energy: -134.134 where: short stacking energy: -54.300 Base-Backbone interact. energy: -0.452 local terms energy: -74.373807 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -13.136 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: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -161.383822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.383822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.383822 (E_RNA) where: Base-Base interactions energy: -89.364 where: short stacking energy: -40.731 Base-Backbone interact. energy: -0.006 local terms energy: -72.013472 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -14.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -99.309701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.309701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.309701 (E_RNA) where: Base-Base interactions energy: -57.086 where: short stacking energy: -19.912 Base-Backbone interact. energy: -0.271 local terms energy: -41.952259 where: bonds (distance) C4'-P energy: -11.178 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: 1.272 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: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -99.576600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.576600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.576600 (E_RNA) where: Base-Base interactions energy: -47.776 where: short stacking energy: -37.817 Base-Backbone interact. energy: -0.072 local terms energy: -51.728317 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -4.249 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -92.576958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.576958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.576958 (E_RNA) where: Base-Base interactions energy: -31.683 where: short stacking energy: -30.913 Base-Backbone interact. energy: 1.052 local terms energy: -61.946907 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -0.615 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: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -86.396155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.396155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.396155 (E_RNA) where: Base-Base interactions energy: -35.289 where: short stacking energy: -25.023 Base-Backbone interact. energy: -0.493 local terms energy: -50.613344 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -9.276 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -1.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -230.048188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.048188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.048188 (E_RNA) where: Base-Base interactions energy: -154.363 where: short stacking energy: -59.257 Base-Backbone interact. energy: -0.452 local terms energy: -75.233119 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -18.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -226.473055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.473055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.473055 (E_RNA) where: Base-Base interactions energy: -160.474 where: short stacking energy: -58.550 Base-Backbone interact. energy: -0.177 local terms energy: -65.821838 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -12.270 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: 97 Temperature: 1.000000 Total energy: -208.523940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.523940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.523940 (E_RNA) where: Base-Base interactions energy: -137.885 where: short stacking energy: -63.472 Base-Backbone interact. energy: -0.977 local terms energy: -69.662252 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -15.187 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: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -215.677847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.677847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.677847 (E_RNA) where: Base-Base interactions energy: -145.539 where: short stacking energy: -57.326 Base-Backbone interact. energy: -0.866 local terms energy: -69.272290 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -7.360 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: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -196.502736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.502736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.502736 (E_RNA) where: Base-Base interactions energy: -122.922 where: short stacking energy: -62.277 Base-Backbone interact. energy: -0.001 local terms energy: -73.579878 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -179.255180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.255180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.255180 (E_RNA) where: Base-Base interactions energy: -118.707 where: short stacking energy: -53.996 Base-Backbone interact. energy: -0.062 local terms energy: -60.486131 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -6.749 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -16.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -100.674018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.674018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.674018 (E_RNA) where: Base-Base interactions energy: -47.582 where: short stacking energy: -22.581 Base-Backbone interact. energy: -0.602 local terms energy: -52.490691 where: bonds (distance) C4'-P energy: -11.041 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -1.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -100.601909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.601909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.601909 (E_RNA) where: Base-Base interactions energy: -48.780 where: short stacking energy: -37.050 Base-Backbone interact. energy: -0.124 local terms energy: -51.698414 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -9.377 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -5.687 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: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -85.877528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.877528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.877528 (E_RNA) where: Base-Base interactions energy: -45.889 where: short stacking energy: -21.223 Base-Backbone interact. energy: -0.231 local terms energy: -39.757506 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -10.249 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: 5.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -89.619515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.619515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.619515 (E_RNA) where: Base-Base interactions energy: -31.057 where: short stacking energy: -30.486 Base-Backbone interact. energy: -0.139 local terms energy: -58.424085 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -9.068 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -10.462 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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -241.844899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.844899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.844899 (E_RNA) where: Base-Base interactions energy: -161.927 where: short stacking energy: -70.091 Base-Backbone interact. energy: -0.098 local terms energy: -79.820145 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -19.911 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: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -226.588852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.588852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.588852 (E_RNA) where: Base-Base interactions energy: -151.504 where: short stacking energy: -63.563 Base-Backbone interact. energy: -0.241 local terms energy: -74.843997 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -208.072836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.072836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.072836 (E_RNA) where: Base-Base interactions energy: -133.851 where: short stacking energy: -59.005 Base-Backbone interact. energy: -0.168 local terms energy: -74.053140 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -213.630037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.630037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.630037 (E_RNA) where: Base-Base interactions energy: -149.353 where: short stacking energy: -55.856 Base-Backbone interact. energy: -0.230 local terms energy: -64.047179 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -9.433 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -17.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -175.323999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.323999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.323999 (E_RNA) where: Base-Base interactions energy: -107.122 where: short stacking energy: -49.217 Base-Backbone interact. energy: -0.185 local terms energy: -68.017617 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -187.419556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.419556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.419556 (E_RNA) where: Base-Base interactions energy: -114.791 where: short stacking energy: -54.382 Base-Backbone interact. energy: -0.005 local terms energy: -72.623678 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -100.327514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.327514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.327514 (E_RNA) where: Base-Base interactions energy: -45.109 where: short stacking energy: -27.014 Base-Backbone interact. energy: 1.744 local terms energy: -56.962591 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -104.592151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.592151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.592151 (E_RNA) where: Base-Base interactions energy: -59.142 where: short stacking energy: -29.947 Base-Backbone interact. energy: -0.221 local terms energy: -45.229701 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -8.634 flat angles P-C4'-P energy: -8.304 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: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -83.988848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.988848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.988848 (E_RNA) where: Base-Base interactions energy: -28.110 where: short stacking energy: -21.061 Base-Backbone interact. energy: -0.095 local terms energy: -55.784334 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: 0.783 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: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -78.312363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.312363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.312363 (E_RNA) where: Base-Base interactions energy: -31.697 where: short stacking energy: -25.000 Base-Backbone interact. energy: -0.212 local terms energy: -46.403045 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -11.541 flat angles C4'-P-C4' energy: -11.385 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: 0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -242.616226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.616226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.616226 (E_RNA) where: Base-Base interactions energy: -166.593 where: short stacking energy: -59.341 Base-Backbone interact. energy: -0.208 local terms energy: -75.815477 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -15.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -223.613314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.613314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.613314 (E_RNA) where: Base-Base interactions energy: -148.666 where: short stacking energy: -58.926 Base-Backbone interact. energy: 0.392 local terms energy: -75.338949 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -224.779427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.779427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.779427 (E_RNA) where: Base-Base interactions energy: -153.569 where: short stacking energy: -58.075 Base-Backbone interact. energy: 0.753 local terms energy: -71.962961 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -19.672 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: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -210.132915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.132915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.132915 (E_RNA) where: Base-Base interactions energy: -141.243 where: short stacking energy: -51.622 Base-Backbone interact. energy: -0.515 local terms energy: -68.375053 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -16.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -186.957226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.957226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.957226 (E_RNA) where: Base-Base interactions energy: -124.687 where: short stacking energy: -60.955 Base-Backbone interact. energy: -0.154 local terms energy: -62.116414 where: bonds (distance) C4'-P energy: -6.499 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -10.934 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -172.085441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.085441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.085441 (E_RNA) where: Base-Base interactions energy: -104.751 where: short stacking energy: -49.377 Base-Backbone interact. energy: -0.504 local terms energy: -66.830630 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -12.804 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: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -104.992643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.992643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.992643 (E_RNA) where: Base-Base interactions energy: -52.044 where: short stacking energy: -36.739 Base-Backbone interact. energy: -0.186 local terms energy: -52.762287 where: bonds (distance) C4'-P energy: -5.427 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -7.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -92.152993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.152993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.152993 (E_RNA) where: Base-Base interactions energy: -47.384 where: short stacking energy: -29.631 Base-Backbone interact. energy: -0.377 local terms energy: -44.391961 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -86.640219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.640219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.640219 (E_RNA) where: Base-Base interactions energy: -38.069 where: short stacking energy: -28.073 Base-Backbone interact. energy: -0.161 local terms energy: -48.411073 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -0.811 tors. eta vs tors. theta energy: -3.413 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: 99 Temperature: 1.350000 Total energy: -86.368929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.368929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.368929 (E_RNA) where: Base-Base interactions energy: -31.740 where: short stacking energy: -32.060 Base-Backbone interact. energy: -0.150 local terms energy: -54.478294 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -6.366 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: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -230.631596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.631596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.631596 (E_RNA) where: Base-Base interactions energy: -163.843 where: short stacking energy: -60.408 Base-Backbone interact. energy: -0.184 local terms energy: -66.605268 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -2.180 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -231.810276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.810276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.810276 (E_RNA) where: Base-Base interactions energy: -165.086 where: short stacking energy: -66.853 Base-Backbone interact. energy: -0.107 local terms energy: -66.617328 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -17.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -200.760500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.760500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.760500 (E_RNA) where: Base-Base interactions energy: -136.612 where: short stacking energy: -62.895 Base-Backbone interact. energy: -1.938 local terms energy: -62.210583 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -211.264509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.264509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.264509 (E_RNA) where: Base-Base interactions energy: -148.013 where: short stacking energy: -55.324 Base-Backbone interact. energy: -0.650 local terms energy: -62.601477 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -4.517 tors. eta vs tors. theta energy: -14.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -182.114543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.114543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.114543 (E_RNA) where: Base-Base interactions energy: -117.739 where: short stacking energy: -51.275 Base-Backbone interact. energy: 0.171 local terms energy: -64.546000 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -14.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -172.586680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.586680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.586680 (E_RNA) where: Base-Base interactions energy: -106.046 where: short stacking energy: -43.406 Base-Backbone interact. energy: -0.094 local terms energy: -66.446185 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -10.116 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -12.252 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: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -100.462860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.462860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.462860 (E_RNA) where: Base-Base interactions energy: -48.255 where: short stacking energy: -39.536 Base-Backbone interact. energy: -0.383 local terms energy: -51.825168 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -8.984 flat angles C4'-P-C4' energy: -9.166 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -7.733 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: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -117.728467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.728467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.728467 (E_RNA) where: Base-Base interactions energy: -57.534 where: short stacking energy: -27.388 Base-Backbone interact. energy: -0.525 local terms energy: -59.669968 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -90.722458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.722458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.722458 (E_RNA) where: Base-Base interactions energy: -42.484 where: short stacking energy: -34.767 Base-Backbone interact. energy: -0.734 local terms energy: -47.504468 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -7.299 flat angles P-C4'-P energy: -9.233 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: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -81.402682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.402682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.402682 (E_RNA) where: Base-Base interactions energy: -32.637 where: short stacking energy: -19.973 Base-Backbone interact. energy: -0.226 local terms energy: -48.539607 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -10.848 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -233.045198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.045198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.045198 (E_RNA) where: Base-Base interactions energy: -152.525 where: short stacking energy: -62.015 Base-Backbone interact. energy: -0.761 local terms energy: -79.758832 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -17.947 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: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -233.575336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.575336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.575336 (E_RNA) where: Base-Base interactions energy: -159.670 where: short stacking energy: -62.587 Base-Backbone interact. energy: -0.063 local terms energy: -73.842746 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -11.139 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -199.574680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.574680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.574680 (E_RNA) where: Base-Base interactions energy: -132.846 where: short stacking energy: -57.823 Base-Backbone interact. energy: -0.315 local terms energy: -66.413344 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -10.462 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -187.660417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.660417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.660417 (E_RNA) where: Base-Base interactions energy: -114.731 where: short stacking energy: -58.181 Base-Backbone interact. energy: -0.001 local terms energy: -72.928988 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -193.846797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.846797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.846797 (E_RNA) where: Base-Base interactions energy: -126.799 where: short stacking energy: -49.481 Base-Backbone interact. energy: -0.366 local terms energy: -66.680987 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -12.161 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: 101 Temperature: 1.150000 Total energy: -191.391804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.391804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.391804 (E_RNA) where: Base-Base interactions energy: -119.352 where: short stacking energy: -57.852 Base-Backbone interact. energy: -0.184 local terms energy: -71.855143 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -101.509599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.509599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.509599 (E_RNA) where: Base-Base interactions energy: -39.600 where: short stacking energy: -34.866 Base-Backbone interact. energy: -0.356 local terms energy: -61.553814 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -81.963995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.963995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.963995 (E_RNA) where: Base-Base interactions energy: -36.447 where: short stacking energy: -15.934 Base-Backbone interact. energy: 0.333 local terms energy: -45.849469 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: 1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -110.051813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.051813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.051813 (E_RNA) where: Base-Base interactions energy: -55.453 where: short stacking energy: -26.532 Base-Backbone interact. energy: -0.322 local terms energy: -54.276427 where: bonds (distance) C4'-P energy: -9.584 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -3.903 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: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -79.968423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.968423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.968423 (E_RNA) where: Base-Base interactions energy: -20.872 where: short stacking energy: -18.930 Base-Backbone interact. energy: -0.212 local terms energy: -58.883996 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -0.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -237.048164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.048164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.048164 (E_RNA) where: Base-Base interactions energy: -163.203 where: short stacking energy: -66.514 Base-Backbone interact. energy: -0.858 local terms energy: -72.986919 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -9.164 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: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -239.482528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.482528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.482528 (E_RNA) where: Base-Base interactions energy: -165.897 where: short stacking energy: -58.750 Base-Backbone interact. energy: -0.167 local terms energy: -73.419074 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -197.874604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.874604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.874604 (E_RNA) where: Base-Base interactions energy: -120.971 where: short stacking energy: -62.950 Base-Backbone interact. energy: -0.256 local terms energy: -76.647842 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -187.059478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.059478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.059478 (E_RNA) where: Base-Base interactions energy: -112.997 where: short stacking energy: -55.144 Base-Backbone interact. energy: -0.069 local terms energy: -73.992680 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -18.453 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: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -197.033085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.033085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.033085 (E_RNA) where: Base-Base interactions energy: -134.223 where: short stacking energy: -47.038 Base-Backbone interact. energy: -0.537 local terms energy: -62.272844 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -7.138 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: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -180.493340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.493340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.493340 (E_RNA) where: Base-Base interactions energy: -120.864 where: short stacking energy: -58.743 Base-Backbone interact. energy: 0.249 local terms energy: -59.878106 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -11.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -103.526189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.526189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.526189 (E_RNA) where: Base-Base interactions energy: -46.202 where: short stacking energy: -35.692 Base-Backbone interact. energy: -0.158 local terms energy: -57.166264 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -8.952 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -87.771169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.771169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.771169 (E_RNA) where: Base-Base interactions energy: -42.859 where: short stacking energy: -33.770 Base-Backbone interact. energy: -0.807 local terms energy: -44.105943 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -2.502 tors. eta vs tors. theta energy: -1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -96.226862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.226862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.226862 (E_RNA) where: Base-Base interactions energy: -31.701 where: short stacking energy: -31.517 Base-Backbone interact. energy: -1.135 local terms energy: -63.391236 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -11.671 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -16.271 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: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -91.981116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.981116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.981116 (E_RNA) where: Base-Base interactions energy: -45.294 where: short stacking energy: -26.459 Base-Backbone interact. energy: -0.096 local terms energy: -46.591146 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -3.952 tors. eta vs tors. theta energy: -0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -240.186696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.186696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.186696 (E_RNA) where: Base-Base interactions energy: -161.351 where: short stacking energy: -63.672 Base-Backbone interact. energy: 0.532 local terms energy: -79.368402 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -235.155962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.155962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.155962 (E_RNA) where: Base-Base interactions energy: -163.000 where: short stacking energy: -60.466 Base-Backbone interact. energy: 0.112 local terms energy: -72.268335 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -196.527367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.527367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.527367 (E_RNA) where: Base-Base interactions energy: -120.290 where: short stacking energy: -60.207 Base-Backbone interact. energy: 1.344 local terms energy: -77.581844 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -15.993 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: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -198.726063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.726063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.726063 (E_RNA) where: Base-Base interactions energy: -141.963 where: short stacking energy: -57.640 Base-Backbone interact. energy: 0.549 local terms energy: -57.311952 where: bonds (distance) C4'-P energy: -10.298 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -10.899 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: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -189.916504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.916504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.916504 (E_RNA) where: Base-Base interactions energy: -123.374 where: short stacking energy: -58.014 Base-Backbone interact. energy: -0.066 local terms energy: -66.477226 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -10.409 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -15.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -106.324492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.324492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.324492 (E_RNA) where: Base-Base interactions energy: -44.116 where: short stacking energy: -14.789 Base-Backbone interact. energy: -1.034 local terms energy: -61.175364 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -7.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -176.316466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.316466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.316466 (E_RNA) where: Base-Base interactions energy: -117.225 where: short stacking energy: -58.009 Base-Backbone interact. energy: -0.442 local terms energy: -58.649679 where: bonds (distance) C4'-P energy: -10.920 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -12.521 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: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -107.741611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.741611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.741611 (E_RNA) where: Base-Base interactions energy: -62.301 where: short stacking energy: -34.738 Base-Backbone interact. energy: -0.351 local terms energy: -45.089577 where: bonds (distance) C4'-P energy: -6.438 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -10.391 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -5.612 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: 103 Temperature: 1.300000 Total energy: -86.486013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.486013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.486013 (E_RNA) where: Base-Base interactions energy: -29.962 where: short stacking energy: -29.152 Base-Backbone interact. energy: -0.066 local terms energy: -56.458359 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -86.276783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.276783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.276783 (E_RNA) where: Base-Base interactions energy: -29.090 where: short stacking energy: -25.774 Base-Backbone interact. energy: 0.535 local terms energy: -57.721742 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -1.408 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -234.336735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.336735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.336735 (E_RNA) where: Base-Base interactions energy: -165.362 where: short stacking energy: -62.109 Base-Backbone interact. energy: 0.693 local terms energy: -69.667557 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -226.298281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.298281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.298281 (E_RNA) where: Base-Base interactions energy: -155.159 where: short stacking energy: -62.514 Base-Backbone interact. energy: -0.315 local terms energy: -70.824585 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -10.655 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: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -205.318221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.318221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.318221 (E_RNA) where: Base-Base interactions energy: -133.649 where: short stacking energy: -56.628 Base-Backbone interact. energy: -0.317 local terms energy: -71.351522 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -18.787 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: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -213.480620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.480620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.480620 (E_RNA) where: Base-Base interactions energy: -141.814 where: short stacking energy: -56.451 Base-Backbone interact. energy: -0.277 local terms energy: -71.389590 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -17.607 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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -191.104515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.104515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.104515 (E_RNA) where: Base-Base interactions energy: -120.832 where: short stacking energy: -56.232 Base-Backbone interact. energy: -0.661 local terms energy: -69.611237 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -13.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -130.392593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.392593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.392593 (E_RNA) where: Base-Base interactions energy: -70.796 where: short stacking energy: -41.276 Base-Backbone interact. energy: -0.087 local terms energy: -59.509623 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -7.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -186.140191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.140191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.140191 (E_RNA) where: Base-Base interactions energy: -109.628 where: short stacking energy: -47.005 Base-Backbone interact. energy: -0.176 local terms energy: -76.336118 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -12.962 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: 104 Temperature: 1.250000 Total energy: -118.414289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.414289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.414289 (E_RNA) where: Base-Base interactions energy: -67.043 where: short stacking energy: -40.101 Base-Backbone interact. energy: -0.383 local terms energy: -50.988043 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -0.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -90.800423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.800423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.800423 (E_RNA) where: Base-Base interactions energy: -29.840 where: short stacking energy: -29.840 Base-Backbone interact. energy: -0.259 local terms energy: -60.701376 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -4.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -81.140068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.140068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.140068 (E_RNA) where: Base-Base interactions energy: -26.437 where: short stacking energy: -26.437 Base-Backbone interact. energy: -0.142 local terms energy: -54.561242 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -10.866 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -7.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -241.035062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.035062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.035062 (E_RNA) where: Base-Base interactions energy: -165.212 where: short stacking energy: -62.234 Base-Backbone interact. energy: -0.101 local terms energy: -75.721720 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -19.331 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: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -231.972650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.972650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.972650 (E_RNA) where: Base-Base interactions energy: -168.720 where: short stacking energy: -62.624 Base-Backbone interact. energy: -0.372 local terms energy: -62.880679 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -212.111128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.111128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.111128 (E_RNA) where: Base-Base interactions energy: -144.699 where: short stacking energy: -54.066 Base-Backbone interact. energy: 0.388 local terms energy: -67.800378 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -214.140674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.140674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.140674 (E_RNA) where: Base-Base interactions energy: -145.428 where: short stacking energy: -63.332 Base-Backbone interact. energy: -0.664 local terms energy: -68.048609 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -185.278958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.278958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.278958 (E_RNA) where: Base-Base interactions energy: -115.336 where: short stacking energy: -53.932 Base-Backbone interact. energy: -0.212 local terms energy: -69.730427 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -13.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -178.687256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.687256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.687256 (E_RNA) where: Base-Base interactions energy: -110.887 where: short stacking energy: -56.220 Base-Backbone interact. energy: -0.006 local terms energy: -67.794465 where: bonds (distance) C4'-P energy: -8.329 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -111.722325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.722325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.722325 (E_RNA) where: Base-Base interactions energy: -58.792 where: short stacking energy: -36.265 Base-Backbone interact. energy: -0.005 local terms energy: -52.925373 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -95.089040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.089040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.089040 (E_RNA) where: Base-Base interactions energy: -45.571 where: short stacking energy: -33.721 Base-Backbone interact. energy: -0.575 local terms energy: -48.943869 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -10.551 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -3.684 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: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -78.314112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.314112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.314112 (E_RNA) where: Base-Base interactions energy: -33.128 where: short stacking energy: -33.128 Base-Backbone interact. energy: -0.346 local terms energy: -44.839945 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -5.513 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: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -78.999421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.999421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.999421 (E_RNA) where: Base-Base interactions energy: -37.105 where: short stacking energy: -35.261 Base-Backbone interact. energy: 0.767 local terms energy: -42.661833 where: bonds (distance) C4'-P energy: -8.445 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -8.828 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) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -234.552555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.552555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.552555 (E_RNA) where: Base-Base interactions energy: -155.113 where: short stacking energy: -65.731 Base-Backbone interact. energy: -0.052 local terms energy: -79.386925 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -231.464245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.464245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.464245 (E_RNA) where: Base-Base interactions energy: -150.701 where: short stacking energy: -59.059 Base-Backbone interact. energy: -0.233 local terms energy: -80.530157 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -17.572 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: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -193.138198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.138198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.138198 (E_RNA) where: Base-Base interactions energy: -119.466 where: short stacking energy: -47.079 Base-Backbone interact. energy: -0.597 local terms energy: -73.075512 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -205.591072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.591072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.591072 (E_RNA) where: Base-Base interactions energy: -136.249 where: short stacking energy: -55.908 Base-Backbone interact. energy: -0.495 local terms energy: -68.846999 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -10.745 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -16.350 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: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -185.448195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.448195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.448195 (E_RNA) where: Base-Base interactions energy: -109.967 where: short stacking energy: -51.095 Base-Backbone interact. energy: -0.167 local terms energy: -75.314237 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -14.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -195.770639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.770639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.770639 (E_RNA) where: Base-Base interactions energy: -125.471 where: short stacking energy: -56.529 Base-Backbone interact. energy: -0.034 local terms energy: -70.264929 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -16.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -91.716207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.716207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.716207 (E_RNA) where: Base-Base interactions energy: -35.480 where: short stacking energy: -30.543 Base-Backbone interact. energy: -0.824 local terms energy: -55.412158 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -11.561 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -4.314 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: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -100.749862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.749862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.749862 (E_RNA) where: Base-Base interactions energy: -41.919 where: short stacking energy: -35.163 Base-Backbone interact. energy: -0.296 local terms energy: -58.534907 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -80.253745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.253745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.253745 (E_RNA) where: Base-Base interactions energy: -21.772 where: short stacking energy: -21.772 Base-Backbone interact. energy: 0.667 local terms energy: -59.149026 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -10.323 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: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -80.544839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.544839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.544839 (E_RNA) where: Base-Base interactions energy: -36.203 where: short stacking energy: -31.313 Base-Backbone interact. energy: -0.155 local terms energy: -44.186824 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -10.535 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -0.339 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: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -231.481377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.481377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.481377 (E_RNA) where: Base-Base interactions energy: -159.138 where: short stacking energy: -67.884 Base-Backbone interact. energy: -0.138 local terms energy: -72.205467 where: bonds (distance) C4'-P energy: -10.383 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -235.851176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.851176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.851176 (E_RNA) where: Base-Base interactions energy: -157.811 where: short stacking energy: -66.792 Base-Backbone interact. energy: -0.648 local terms energy: -77.392028 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -21.497 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: 107 Temperature: 1.000000 Total energy: -199.233264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.233264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.233264 (E_RNA) where: Base-Base interactions energy: -125.304 where: short stacking energy: -60.020 Base-Backbone interact. energy: -1.313 local terms energy: -72.616207 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -12.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -206.447471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.447471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.447471 (E_RNA) where: Base-Base interactions energy: -132.884 where: short stacking energy: -59.067 Base-Backbone interact. energy: -0.468 local terms energy: -73.095046 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -17.078 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: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -188.573768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.573768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.573768 (E_RNA) where: Base-Base interactions energy: -119.682 where: short stacking energy: -56.201 Base-Backbone interact. energy: -0.020 local terms energy: -68.871353 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -15.658 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: 107 Temperature: 1.150000 Total energy: -186.640372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.640372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.640372 (E_RNA) where: Base-Base interactions energy: -124.891 where: short stacking energy: -60.809 Base-Backbone interact. energy: -0.027 local terms energy: -61.722669 where: bonds (distance) C4'-P energy: -7.833 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -139.636554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.636554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.636554 (E_RNA) where: Base-Base interactions energy: -81.466 where: short stacking energy: -33.690 Base-Backbone interact. energy: 0.908 local terms energy: -59.078456 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -80.640496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.640496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.640496 (E_RNA) where: Base-Base interactions energy: -30.602 where: short stacking energy: -28.525 Base-Backbone interact. energy: -0.286 local terms energy: -49.752212 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: 1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -81.777855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.777855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.777855 (E_RNA) where: Base-Base interactions energy: -26.047 where: short stacking energy: -26.047 Base-Backbone interact. energy: 1.129 local terms energy: -56.860237 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -84.540812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.540812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.540812 (E_RNA) where: Base-Base interactions energy: -30.619 where: short stacking energy: -29.906 Base-Backbone interact. energy: -0.104 local terms energy: -53.818284 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -9.984 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -1.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -242.995056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.995056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.995056 (E_RNA) where: Base-Base interactions energy: -161.567 where: short stacking energy: -64.472 Base-Backbone interact. energy: -0.098 local terms energy: -81.329869 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -10.660 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: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -224.377641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.377641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.377641 (E_RNA) where: Base-Base interactions energy: -148.099 where: short stacking energy: -67.958 Base-Backbone interact. energy: 0.283 local terms energy: -76.561915 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -19.892 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: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -217.917717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.917717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.917717 (E_RNA) where: Base-Base interactions energy: -138.663 where: short stacking energy: -64.310 Base-Backbone interact. energy: -0.298 local terms energy: -78.957147 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -19.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -209.125757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.125757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.125757 (E_RNA) where: Base-Base interactions energy: -135.344 where: short stacking energy: -63.092 Base-Backbone interact. energy: 0.923 local terms energy: -74.704832 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -187.253333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.253333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.253333 (E_RNA) where: Base-Base interactions energy: -114.435 where: short stacking energy: -52.292 Base-Backbone interact. energy: -0.276 local terms energy: -72.542244 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -15.735 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: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -176.902698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.902698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.902698 (E_RNA) where: Base-Base interactions energy: -106.288 where: short stacking energy: -51.176 Base-Backbone interact. energy: -0.009 local terms energy: -70.605746 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -92.410972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.410972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.410972 (E_RNA) where: Base-Base interactions energy: -44.575 where: short stacking energy: -16.465 Base-Backbone interact. energy: 0.356 local terms energy: -48.192247 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: 3.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -87.026923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.026923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.026923 (E_RNA) where: Base-Base interactions energy: -36.258 where: short stacking energy: -34.739 Base-Backbone interact. energy: 1.301 local terms energy: -52.069866 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -10.292 flat angles C4'-P-C4' energy: -8.917 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -95.241412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.241412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.241412 (E_RNA) where: Base-Base interactions energy: -46.580 where: short stacking energy: -34.307 Base-Backbone interact. energy: 1.335 local terms energy: -49.996763 where: bonds (distance) C4'-P energy: -9.668 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -11.033 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -8.529 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: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -75.743139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.743139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.743139 (E_RNA) where: Base-Base interactions energy: -29.366 where: short stacking energy: -29.366 Base-Backbone interact. energy: -0.277 local terms energy: -46.100358 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -9.456 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -5.465 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: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -240.833878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.833878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.833878 (E_RNA) where: Base-Base interactions energy: -165.329 where: short stacking energy: -61.895 Base-Backbone interact. energy: -0.091 local terms energy: -75.413479 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -3.222 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -222.929591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.929591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.929591 (E_RNA) where: Base-Base interactions energy: -152.176 where: short stacking energy: -60.694 Base-Backbone interact. energy: -0.217 local terms energy: -70.537125 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -223.566242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.566242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.566242 (E_RNA) where: Base-Base interactions energy: -152.090 where: short stacking energy: -63.185 Base-Backbone interact. energy: -0.184 local terms energy: -71.292992 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -18.278 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: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -191.967660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.967660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.967660 (E_RNA) where: Base-Base interactions energy: -120.512 where: short stacking energy: -53.785 Base-Backbone interact. energy: -0.478 local terms energy: -70.978100 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -13.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -179.101805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.101805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.101805 (E_RNA) where: Base-Base interactions energy: -107.436 where: short stacking energy: -49.871 Base-Backbone interact. energy: -0.101 local terms energy: -71.564634 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -12.611 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: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -175.886972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.886972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.886972 (E_RNA) where: Base-Base interactions energy: -119.265 where: short stacking energy: -51.094 Base-Backbone interact. energy: -0.711 local terms energy: -55.910161 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -9.275 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -13.184 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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -101.383616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.383616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.383616 (E_RNA) where: Base-Base interactions energy: -38.054 where: short stacking energy: -28.358 Base-Backbone interact. energy: -0.432 local terms energy: -62.896997 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -89.912648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.912648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.912648 (E_RNA) where: Base-Base interactions energy: -33.280 where: short stacking energy: -27.279 Base-Backbone interact. energy: -0.356 local terms energy: -56.276906 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: 1.364 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: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -91.389168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.389168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.389168 (E_RNA) where: Base-Base interactions energy: -37.804 where: short stacking energy: -33.521 Base-Backbone interact. energy: -0.173 local terms energy: -53.412074 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -5.197 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: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -87.389309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.389309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.389309 (E_RNA) where: Base-Base interactions energy: -34.660 where: short stacking energy: -31.429 Base-Backbone interact. energy: -0.185 local terms energy: -52.544549 where: bonds (distance) C4'-P energy: -7.250 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -7.418 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: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -243.136334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.136334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.136334 (E_RNA) where: Base-Base interactions energy: -165.284 where: short stacking energy: -62.914 Base-Backbone interact. energy: 0.722 local terms energy: -78.574758 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -17.609 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: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -212.535494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.535494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.535494 (E_RNA) where: Base-Base interactions energy: -141.403 where: short stacking energy: -70.775 Base-Backbone interact. energy: -0.164 local terms energy: -70.968838 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -200.092822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.092822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.092822 (E_RNA) where: Base-Base interactions energy: -127.375 where: short stacking energy: -64.278 Base-Backbone interact. energy: 0.623 local terms energy: -73.340639 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -20.042 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: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -231.872847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.872847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.872847 (E_RNA) where: Base-Base interactions energy: -158.422 where: short stacking energy: -56.622 Base-Backbone interact. energy: 0.093 local terms energy: -73.543013 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -190.071948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.071948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.071948 (E_RNA) where: Base-Base interactions energy: -120.009 where: short stacking energy: -61.977 Base-Backbone interact. energy: -0.006 local terms energy: -70.057583 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -17.463 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: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -174.938153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.938153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.938153 (E_RNA) where: Base-Base interactions energy: -102.497 where: short stacking energy: -51.936 Base-Backbone interact. energy: -0.091 local terms energy: -72.350377 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -14.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -98.552768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.552768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.552768 (E_RNA) where: Base-Base interactions energy: -45.423 where: short stacking energy: -45.423 Base-Backbone interact. energy: -0.249 local terms energy: -52.880858 where: bonds (distance) C4'-P energy: -9.302 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -4.794 tors. eta vs tors. theta energy: -10.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -97.745103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.745103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.745103 (E_RNA) where: Base-Base interactions energy: -46.187 where: short stacking energy: -35.692 Base-Backbone interact. energy: -0.899 local terms energy: -50.659505 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -11.410 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -3.755 tors. eta vs tors. theta energy: -5.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -83.467054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.467054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.467054 (E_RNA) where: Base-Base interactions energy: -33.308 where: short stacking energy: -24.379 Base-Backbone interact. energy: 1.887 local terms energy: -52.045775 where: bonds (distance) C4'-P energy: -9.151 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -79.389870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.389870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.389870 (E_RNA) where: Base-Base interactions energy: -33.282 where: short stacking energy: -32.749 Base-Backbone interact. energy: -0.347 local terms energy: -45.760721 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -9.215 flat angles C4'-P-C4' energy: -7.739 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -5.147 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: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -234.952142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.952142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.952142 (E_RNA) where: Base-Base interactions energy: -168.586 where: short stacking energy: -59.131 Base-Backbone interact. energy: -0.335 local terms energy: -66.031278 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -9.854 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -16.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -214.288408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.288408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.288408 (E_RNA) where: Base-Base interactions energy: -140.354 where: short stacking energy: -62.443 Base-Backbone interact. energy: -1.712 local terms energy: -72.222206 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -13.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -205.332421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.332421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.332421 (E_RNA) where: Base-Base interactions energy: -133.952 where: short stacking energy: -51.017 Base-Backbone interact. energy: -2.047 local terms energy: -69.332731 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -230.050346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.050346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.050346 (E_RNA) where: Base-Base interactions energy: -158.807 where: short stacking energy: -68.173 Base-Backbone interact. energy: -0.100 local terms energy: -71.143245 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -15.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -189.320578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.320578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.320578 (E_RNA) where: Base-Base interactions energy: -119.042 where: short stacking energy: -54.650 Base-Backbone interact. energy: -0.001 local terms energy: -70.277339 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -171.608081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.608081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.608081 (E_RNA) where: Base-Base interactions energy: -101.517 where: short stacking energy: -52.962 Base-Backbone interact. energy: -0.070 local terms energy: -70.020579 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -11.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -92.940172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.940172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.940172 (E_RNA) where: Base-Base interactions energy: -44.012 where: short stacking energy: -43.310 Base-Backbone interact. energy: -0.134 local terms energy: -48.793732 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -8.722 flat angles P-C4'-P energy: -4.503 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -121.893189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.893189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.893189 (E_RNA) where: Base-Base interactions energy: -63.469 where: short stacking energy: -37.379 Base-Backbone interact. energy: -0.225 local terms energy: -58.198644 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -4.119 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: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -100.277254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.277254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.277254 (E_RNA) where: Base-Base interactions energy: -53.123 where: short stacking energy: -34.629 Base-Backbone interact. energy: -0.066 local terms energy: -47.088252 where: bonds (distance) C4'-P energy: -10.077 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -3.689 tors. eta vs tors. theta energy: -4.839 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: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -81.710431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.710431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.710431 (E_RNA) where: Base-Base interactions energy: -30.812 where: short stacking energy: -26.739 Base-Backbone interact. energy: 0.478 local terms energy: -51.375872 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -234.824219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.824219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.824219 (E_RNA) where: Base-Base interactions energy: -161.710 where: short stacking energy: -62.636 Base-Backbone interact. energy: 2.071 local terms energy: -75.185255 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -15.849 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: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -216.457870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.457870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.457870 (E_RNA) where: Base-Base interactions energy: -141.751 where: short stacking energy: -65.519 Base-Backbone interact. energy: 0.711 local terms energy: -75.418168 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -232.618143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.618143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.618143 (E_RNA) where: Base-Base interactions energy: -156.122 where: short stacking energy: -59.160 Base-Backbone interact. energy: -0.017 local terms energy: -76.479382 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -208.199108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.199108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.199108 (E_RNA) where: Base-Base interactions energy: -141.413 where: short stacking energy: -58.483 Base-Backbone interact. energy: 0.383 local terms energy: -67.168744 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -192.315181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.315181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.315181 (E_RNA) where: Base-Base interactions energy: -123.902 where: short stacking energy: -63.103 Base-Backbone interact. energy: -0.713 local terms energy: -67.700783 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -15.223 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: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -177.651862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.651862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.651862 (E_RNA) where: Base-Base interactions energy: -102.808 where: short stacking energy: -51.083 Base-Backbone interact. energy: -0.093 local terms energy: -74.751176 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -97.779984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.779984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.779984 (E_RNA) where: Base-Base interactions energy: -46.093 where: short stacking energy: -40.508 Base-Backbone interact. energy: -0.309 local terms energy: -51.378111 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -3.895 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -96.649773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.649773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.649773 (E_RNA) where: Base-Base interactions energy: -39.527 where: short stacking energy: -30.598 Base-Backbone interact. energy: 0.247 local terms energy: -57.370311 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -3.793 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: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -81.415695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.415695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.415695 (E_RNA) where: Base-Base interactions energy: -30.577 where: short stacking energy: -26.754 Base-Backbone interact. energy: -0.132 local terms energy: -50.706599 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -11.642 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -8.976 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: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -78.665320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.665320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.665320 (E_RNA) where: Base-Base interactions energy: -33.495 where: short stacking energy: -21.061 Base-Backbone interact. energy: 4.382 local terms energy: -49.552180 where: bonds (distance) C4'-P energy: -12.005 bonds (distance) P-C4' energy: -10.292 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: 1.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -242.727689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.727689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.727689 (E_RNA) where: Base-Base interactions energy: -163.442 where: short stacking energy: -61.115 Base-Backbone interact. energy: -0.094 local terms energy: -79.191736 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -18.543 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: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -235.899597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.899597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.899597 (E_RNA) where: Base-Base interactions energy: -158.129 where: short stacking energy: -59.388 Base-Backbone interact. energy: -0.257 local terms energy: -77.513342 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -200.969417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.969417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.969417 (E_RNA) where: Base-Base interactions energy: -126.364 where: short stacking energy: -64.337 Base-Backbone interact. energy: -0.357 local terms energy: -74.248626 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -16.560 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: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -194.467872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.467872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.467872 (E_RNA) where: Base-Base interactions energy: -113.627 where: short stacking energy: -58.950 Base-Backbone interact. energy: -0.380 local terms energy: -80.460995 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -18.052 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: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -192.498381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.498381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.498381 (E_RNA) where: Base-Base interactions energy: -127.307 where: short stacking energy: -56.334 Base-Backbone interact. energy: 0.161 local terms energy: -65.352609 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -13.013 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: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -186.982389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.982389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.982389 (E_RNA) where: Base-Base interactions energy: -114.993 where: short stacking energy: -56.547 Base-Backbone interact. energy: -0.253 local terms energy: -71.736265 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -4.944 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -91.140222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.140222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.140222 (E_RNA) where: Base-Base interactions energy: -31.944 where: short stacking energy: -28.268 Base-Backbone interact. energy: -0.051 local terms energy: -59.145769 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -5.712 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: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -78.846109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.846109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.846109 (E_RNA) where: Base-Base interactions energy: -25.580 where: short stacking energy: -25.372 Base-Backbone interact. energy: -0.338 local terms energy: -52.927427 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -9.070 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -94.290847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.290847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.290847 (E_RNA) where: Base-Base interactions energy: -44.994 where: short stacking energy: -23.355 Base-Backbone interact. energy: -0.283 local terms energy: -49.013740 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -11.195 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: 1.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -83.123743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.123743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.123743 (E_RNA) where: Base-Base interactions energy: -28.897 where: short stacking energy: -28.011 Base-Backbone interact. energy: 0.206 local terms energy: -54.432210 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -10.997 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -3.552 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: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -233.673369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.673369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.673369 (E_RNA) where: Base-Base interactions energy: -157.332 where: short stacking energy: -58.952 Base-Backbone interact. energy: 0.024 local terms energy: -76.366094 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -236.071933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.071933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.071933 (E_RNA) where: Base-Base interactions energy: -158.930 where: short stacking energy: -70.678 Base-Backbone interact. energy: -0.551 local terms energy: -76.591085 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -193.357152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.357152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.357152 (E_RNA) where: Base-Base interactions energy: -131.363 where: short stacking energy: -62.870 Base-Backbone interact. energy: -0.204 local terms energy: -61.790850 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -14.099 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: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -183.625672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.625672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.625672 (E_RNA) where: Base-Base interactions energy: -117.495 where: short stacking energy: -57.633 Base-Backbone interact. energy: -0.262 local terms energy: -65.868623 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -179.916683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.916683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.916683 (E_RNA) where: Base-Base interactions energy: -116.809 where: short stacking energy: -50.458 Base-Backbone interact. energy: -0.008 local terms energy: -63.099385 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -13.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -179.697387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.697387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.697387 (E_RNA) where: Base-Base interactions energy: -111.983 where: short stacking energy: -48.597 Base-Backbone interact. energy: -0.155 local terms energy: -67.559129 where: bonds (distance) C4'-P energy: -9.374 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -16.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -113.191092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.191092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.191092 (E_RNA) where: Base-Base interactions energy: -55.301 where: short stacking energy: -32.749 Base-Backbone interact. energy: 2.097 local terms energy: -59.987352 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -97.686461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.686461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.686461 (E_RNA) where: Base-Base interactions energy: -49.492 where: short stacking energy: -25.723 Base-Backbone interact. energy: -0.106 local terms energy: -48.088574 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: 3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -81.362881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.362881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.362881 (E_RNA) where: Base-Base interactions energy: -27.247 where: short stacking energy: -27.247 Base-Backbone interact. energy: -0.590 local terms energy: -53.525523 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -6.536 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: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -78.265420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.265420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.265420 (E_RNA) where: Base-Base interactions energy: -24.121 where: short stacking energy: -24.133 Base-Backbone interact. energy: -0.079 local terms energy: -54.065938 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -2.660 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: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -241.334819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.334819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.334819 (E_RNA) where: Base-Base interactions energy: -165.847 where: short stacking energy: -67.692 Base-Backbone interact. energy: -0.127 local terms energy: -75.360873 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -12.403 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -230.928415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.928415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.928415 (E_RNA) where: Base-Base interactions energy: -158.464 where: short stacking energy: -53.600 Base-Backbone interact. energy: -0.282 local terms energy: -72.183170 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: -18.847 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: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -201.762605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.762605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.762605 (E_RNA) where: Base-Base interactions energy: -127.892 where: short stacking energy: -63.603 Base-Backbone interact. energy: -0.810 local terms energy: -73.060293 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -17.960 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: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -194.394576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.394576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.394576 (E_RNA) where: Base-Base interactions energy: -118.480 where: short stacking energy: -63.318 Base-Backbone interact. energy: 0.591 local terms energy: -76.505477 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -187.951894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.951894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.951894 (E_RNA) where: Base-Base interactions energy: -111.103 where: short stacking energy: -60.061 Base-Backbone interact. energy: -0.008 local terms energy: -76.841276 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -17.249 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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -182.219422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.219422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.219422 (E_RNA) where: Base-Base interactions energy: -117.168 where: short stacking energy: -49.793 Base-Backbone interact. energy: -0.551 local terms energy: -64.499840 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -15.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -104.394073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.394073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.394073 (E_RNA) where: Base-Base interactions energy: -50.579 where: short stacking energy: -33.955 Base-Backbone interact. energy: -0.607 local terms energy: -53.207873 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -97.862054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.862054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.862054 (E_RNA) where: Base-Base interactions energy: -49.797 where: short stacking energy: -31.774 Base-Backbone interact. energy: -0.295 local terms energy: -47.770408 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -1.290 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: 0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -83.799534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.799534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.799534 (E_RNA) where: Base-Base interactions energy: -30.693 where: short stacking energy: -30.693 Base-Backbone interact. energy: -0.070 local terms energy: -53.036883 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -5.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -91.640989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.640989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.640989 (E_RNA) where: Base-Base interactions energy: -44.362 where: short stacking energy: -43.522 Base-Backbone interact. energy: -0.006 local terms energy: -47.273328 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -9.703 flat angles C4'-P-C4' energy: -6.690 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -12.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -238.939123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.939123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.939123 (E_RNA) where: Base-Base interactions energy: -158.114 where: short stacking energy: -70.132 Base-Backbone interact. energy: -0.771 local terms energy: -80.053791 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -234.521591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.521591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.521591 (E_RNA) where: Base-Base interactions energy: -156.341 where: short stacking energy: -68.649 Base-Backbone interact. energy: -1.392 local terms energy: -76.788120 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -18.320 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: 116 Temperature: 1.000000 Total energy: -197.583428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.583428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.583428 (E_RNA) where: Base-Base interactions energy: -123.087 where: short stacking energy: -71.051 Base-Backbone interact. energy: -0.229 local terms energy: -74.267296 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -11.525 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -198.067883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.067883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.067883 (E_RNA) where: Base-Base interactions energy: -126.165 where: short stacking energy: -64.611 Base-Backbone interact. energy: -0.011 local terms energy: -71.891487 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -190.415372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.415372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.415372 (E_RNA) where: Base-Base interactions energy: -121.107 where: short stacking energy: -59.857 Base-Backbone interact. energy: 1.339 local terms energy: -70.646646 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -16.483 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: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -191.462573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.462573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.462573 (E_RNA) where: Base-Base interactions energy: -119.180 where: short stacking energy: -53.501 Base-Backbone interact. energy: -0.030 local terms energy: -72.252962 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -15.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -94.238310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.238310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.238310 (E_RNA) where: Base-Base interactions energy: -33.765 where: short stacking energy: -33.532 Base-Backbone interact. energy: -0.369 local terms energy: -60.104903 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -87.519694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.519694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.519694 (E_RNA) where: Base-Base interactions energy: -46.205 where: short stacking energy: -24.382 Base-Backbone interact. energy: 1.145 local terms energy: -42.460136 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -11.399 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -4.205 tors. eta vs tors. theta energy: 1.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -83.300755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.300755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.300755 (E_RNA) where: Base-Base interactions energy: -29.737 where: short stacking energy: -29.389 Base-Backbone interact. energy: 0.545 local terms energy: -54.108946 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -90.461801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.461801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.461801 (E_RNA) where: Base-Base interactions energy: -36.863 where: short stacking energy: -36.863 Base-Backbone interact. energy: -0.143 local terms energy: -53.455791 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -234.860188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.860188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.860188 (E_RNA) where: Base-Base interactions energy: -160.372 where: short stacking energy: -59.798 Base-Backbone interact. energy: -0.136 local terms energy: -74.351816 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -17.611 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: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -227.263185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.263185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.263185 (E_RNA) where: Base-Base interactions energy: -150.400 where: short stacking energy: -60.209 Base-Backbone interact. energy: 0.263 local terms energy: -77.125755 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -195.934091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.934091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.934091 (E_RNA) where: Base-Base interactions energy: -125.019 where: short stacking energy: -68.534 Base-Backbone interact. energy: -0.074 local terms energy: -70.841197 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -186.682565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.682565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.682565 (E_RNA) where: Base-Base interactions energy: -125.606 where: short stacking energy: -63.506 Base-Backbone interact. energy: -0.017 local terms energy: -61.059023 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -11.995 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: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -189.360513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.360513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.360513 (E_RNA) where: Base-Base interactions energy: -120.879 where: short stacking energy: -58.731 Base-Backbone interact. energy: -0.124 local terms energy: -68.358297 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -182.147521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.147521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.147521 (E_RNA) where: Base-Base interactions energy: -112.643 where: short stacking energy: -54.518 Base-Backbone interact. energy: -0.017 local terms energy: -69.486954 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -9.973 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: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -122.572618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.572618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.572618 (E_RNA) where: Base-Base interactions energy: -64.288 where: short stacking energy: -33.782 Base-Backbone interact. energy: -0.186 local terms energy: -58.097708 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -5.053 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: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -93.248445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.248445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.248445 (E_RNA) where: Base-Base interactions energy: -43.292 where: short stacking energy: -19.442 Base-Backbone interact. energy: -1.169 local terms energy: -48.787278 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -10.683 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: 0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -90.504334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.504334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.504334 (E_RNA) where: Base-Base interactions energy: -35.932 where: short stacking energy: -30.638 Base-Backbone interact. energy: -0.287 local terms energy: -54.285151 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -10.425 flat angles C4'-P-C4' energy: -11.450 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -7.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -80.978353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.978353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.978353 (E_RNA) where: Base-Base interactions energy: -29.731 where: short stacking energy: -29.731 Base-Backbone interact. energy: 0.309 local terms energy: -51.556452 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -5.800 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: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -230.452756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.452756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.452756 (E_RNA) where: Base-Base interactions energy: -155.358 where: short stacking energy: -57.550 Base-Backbone interact. energy: -0.438 local terms energy: -74.656091 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -234.563627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.563627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.563627 (E_RNA) where: Base-Base interactions energy: -159.450 where: short stacking energy: -69.773 Base-Backbone interact. energy: -0.774 local terms energy: -74.339351 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -9.075 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: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -213.676309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.676309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.676309 (E_RNA) where: Base-Base interactions energy: -136.632 where: short stacking energy: -64.664 Base-Backbone interact. energy: -0.013 local terms energy: -77.031134 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -16.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -191.526988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.526988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.526988 (E_RNA) where: Base-Base interactions energy: -125.354 where: short stacking energy: -59.258 Base-Backbone interact. energy: -0.093 local terms energy: -66.080035 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -180.448091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.448091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.448091 (E_RNA) where: Base-Base interactions energy: -117.881 where: short stacking energy: -56.431 Base-Backbone interact. energy: -0.042 local terms energy: -62.525014 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -3.576 tors. eta vs tors. theta energy: -16.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -173.438189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.438189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.438189 (E_RNA) where: Base-Base interactions energy: -102.934 where: short stacking energy: -41.623 Base-Backbone interact. energy: -0.413 local terms energy: -70.091153 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -9.760 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: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -115.811095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.811095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.811095 (E_RNA) where: Base-Base interactions energy: -64.852 where: short stacking energy: -33.289 Base-Backbone interact. energy: 1.930 local terms energy: -52.888342 where: bonds (distance) C4'-P energy: -10.472 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -9.021 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: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -85.253700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.253700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.253700 (E_RNA) where: Base-Base interactions energy: -33.554 where: short stacking energy: -33.554 Base-Backbone interact. energy: -0.092 local terms energy: -51.608097 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -3.480 tors. eta vs tors. theta energy: -0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -85.302968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.302968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.302968 (E_RNA) where: Base-Base interactions energy: -39.515 where: short stacking energy: -30.549 Base-Backbone interact. energy: -0.473 local terms energy: -45.314593 where: bonds (distance) C4'-P energy: -8.633 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -4.889 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -81.943064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.943064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.943064 (E_RNA) where: Base-Base interactions energy: -34.169 where: short stacking energy: -31.688 Base-Backbone interact. energy: -0.125 local terms energy: -47.649040 where: bonds (distance) C4'-P energy: -10.491 bonds (distance) P-C4' energy: -8.584 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -227.265272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.265272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.265272 (E_RNA) where: Base-Base interactions energy: -156.156 where: short stacking energy: -60.533 Base-Backbone interact. energy: -0.125 local terms energy: -70.984924 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -233.003774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.003774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.003774 (E_RNA) where: Base-Base interactions energy: -155.607 where: short stacking energy: -68.801 Base-Backbone interact. energy: -0.154 local terms energy: -77.242115 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -16.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -200.250809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.250809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.250809 (E_RNA) where: Base-Base interactions energy: -130.321 where: short stacking energy: -52.662 Base-Backbone interact. energy: 0.663 local terms energy: -70.592678 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -10.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -193.252813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.252813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.252813 (E_RNA) where: Base-Base interactions energy: -124.798 where: short stacking energy: -56.335 Base-Backbone interact. energy: -0.191 local terms energy: -68.263958 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -11.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -193.880104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.880104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.880104 (E_RNA) where: Base-Base interactions energy: -118.670 where: short stacking energy: -60.261 Base-Backbone interact. energy: -0.050 local terms energy: -75.159933 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -14.675 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: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -180.640403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.640403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.640403 (E_RNA) where: Base-Base interactions energy: -108.949 where: short stacking energy: -48.756 Base-Backbone interact. energy: -0.036 local terms energy: -71.655143 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -15.842 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: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -133.825038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.825038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.825038 (E_RNA) where: Base-Base interactions energy: -70.492 where: short stacking energy: -33.165 Base-Backbone interact. energy: -0.089 local terms energy: -63.244102 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -4.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -84.606460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.606460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.606460 (E_RNA) where: Base-Base interactions energy: -42.728 where: short stacking energy: -17.850 Base-Backbone interact. energy: -0.469 local terms energy: -41.409924 where: bonds (distance) C4'-P energy: -9.161 bonds (distance) P-C4' energy: -11.932 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: 3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -92.543047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.543047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.543047 (E_RNA) where: Base-Base interactions energy: -37.381 where: short stacking energy: -34.538 Base-Backbone interact. energy: -0.131 local terms energy: -55.031409 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -10.632 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -8.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -84.246919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.246919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.246919 (E_RNA) where: Base-Base interactions energy: -26.377 where: short stacking energy: -25.066 Base-Backbone interact. energy: 0.176 local terms energy: -58.046105 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -8.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -245.184205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.184205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.184205 (E_RNA) where: Base-Base interactions energy: -170.471 where: short stacking energy: -63.708 Base-Backbone interact. energy: -0.107 local terms energy: -74.605448 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -232.903084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.903084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.903084 (E_RNA) where: Base-Base interactions energy: -153.881 where: short stacking energy: -68.699 Base-Backbone interact. energy: -0.290 local terms energy: -78.732046 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -19.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -198.612110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.612110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.612110 (E_RNA) where: Base-Base interactions energy: -125.457 where: short stacking energy: -48.535 Base-Backbone interact. energy: -0.242 local terms energy: -72.912554 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -12.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -190.109312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.109312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.109312 (E_RNA) where: Base-Base interactions energy: -127.426 where: short stacking energy: -66.590 Base-Backbone interact. energy: 0.371 local terms energy: -63.054099 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -16.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -188.804557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.804557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.804557 (E_RNA) where: Base-Base interactions energy: -117.413 where: short stacking energy: -60.189 Base-Backbone interact. energy: -0.031 local terms energy: -71.360185 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -17.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -185.259680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.259680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.259680 (E_RNA) where: Base-Base interactions energy: -114.889 where: short stacking energy: -51.888 Base-Backbone interact. energy: -0.167 local terms energy: -70.203861 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -105.595401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.595401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.595401 (E_RNA) where: Base-Base interactions energy: -44.219 where: short stacking energy: -41.663 Base-Backbone interact. energy: -0.067 local terms energy: -61.309883 where: bonds (distance) C4'-P energy: -9.357 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -11.234 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: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -92.427167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.427167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.427167 (E_RNA) where: Base-Base interactions energy: -47.517 where: short stacking energy: -26.199 Base-Backbone interact. energy: -0.277 local terms energy: -44.633004 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -11.073 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -4.301 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: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -95.030663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.030663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.030663 (E_RNA) where: Base-Base interactions energy: -37.961 where: short stacking energy: -29.888 Base-Backbone interact. energy: -0.238 local terms energy: -56.831701 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -11.360 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -8.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -77.900065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.900065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.900065 (E_RNA) where: Base-Base interactions energy: -30.959 where: short stacking energy: -30.264 Base-Backbone interact. energy: 0.002 local terms energy: -46.942808 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -10.387 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -232.590110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.590110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.590110 (E_RNA) where: Base-Base interactions energy: -156.633 where: short stacking energy: -61.688 Base-Backbone interact. energy: -0.858 local terms energy: -75.098923 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -15.182 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: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -240.389087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.389087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.389087 (E_RNA) where: Base-Base interactions energy: -164.722 where: short stacking energy: -69.955 Base-Backbone interact. energy: -0.386 local terms energy: -75.281758 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -206.531910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.531910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.531910 (E_RNA) where: Base-Base interactions energy: -139.178 where: short stacking energy: -52.699 Base-Backbone interact. energy: -0.112 local terms energy: -67.242614 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -183.131708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.131708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.131708 (E_RNA) where: Base-Base interactions energy: -115.622 where: short stacking energy: -56.247 Base-Backbone interact. energy: -0.708 local terms energy: -66.801092 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -4.862 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -186.989933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.989933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.989933 (E_RNA) where: Base-Base interactions energy: -114.552 where: short stacking energy: -55.327 Base-Backbone interact. energy: 0.769 local terms energy: -73.206853 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -180.559700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.559700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.559700 (E_RNA) where: Base-Base interactions energy: -113.568 where: short stacking energy: -50.669 Base-Backbone interact. energy: -0.160 local terms energy: -66.831271 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -15.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -101.791150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.791150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.791150 (E_RNA) where: Base-Base interactions energy: -42.989 where: short stacking energy: -28.226 Base-Backbone interact. energy: -0.097 local terms energy: -58.704852 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -9.046 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: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -102.485374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.485374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.485374 (E_RNA) where: Base-Base interactions energy: -43.332 where: short stacking energy: -42.022 Base-Backbone interact. energy: 0.727 local terms energy: -59.880708 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -8.340 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: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -94.097076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.097076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.097076 (E_RNA) where: Base-Base interactions energy: -40.984 where: short stacking energy: -33.498 Base-Backbone interact. energy: 2.107 local terms energy: -55.219955 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -72.895481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.895481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.895481 (E_RNA) where: Base-Base interactions energy: -29.442 where: short stacking energy: -15.717 Base-Backbone interact. energy: -0.273 local terms energy: -43.179800 where: bonds (distance) C4'-P energy: -10.195 bonds (distance) P-C4' energy: -11.204 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: 4.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -237.736716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.736716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.736716 (E_RNA) where: Base-Base interactions energy: -163.600 where: short stacking energy: -65.858 Base-Backbone interact. energy: -0.285 local terms energy: -73.852058 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -232.786895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.786895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.786895 (E_RNA) where: Base-Base interactions energy: -162.288 where: short stacking energy: -62.067 Base-Backbone interact. energy: -0.104 local terms energy: -70.394938 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -201.221393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.221393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.221393 (E_RNA) where: Base-Base interactions energy: -132.276 where: short stacking energy: -56.067 Base-Backbone interact. energy: -0.023 local terms energy: -68.922887 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -17.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -199.191565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.191565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.191565 (E_RNA) where: Base-Base interactions energy: -128.140 where: short stacking energy: -66.047 Base-Backbone interact. energy: -0.016 local terms energy: -71.035420 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -10.664 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -192.580556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.580556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.580556 (E_RNA) where: Base-Base interactions energy: -121.823 where: short stacking energy: -57.744 Base-Backbone interact. energy: -0.080 local terms energy: -70.677016 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -177.062597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.062597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.062597 (E_RNA) where: Base-Base interactions energy: -108.396 where: short stacking energy: -46.080 Base-Backbone interact. energy: -0.932 local terms energy: -67.735054 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -11.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -103.950368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.950368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.950368 (E_RNA) where: Base-Base interactions energy: -42.460 where: short stacking energy: -38.424 Base-Backbone interact. energy: -0.158 local terms energy: -61.331862 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -3.753 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: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -92.005404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.005404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.005404 (E_RNA) where: Base-Base interactions energy: -34.807 where: short stacking energy: -33.282 Base-Backbone interact. energy: -0.031 local terms energy: -57.167646 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -12.083 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -6.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -112.633233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.633233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.633233 (E_RNA) where: Base-Base interactions energy: -62.522 where: short stacking energy: -26.148 Base-Backbone interact. energy: 3.483 local terms energy: -53.593821 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -1.903 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: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -76.913368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.913368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.913368 (E_RNA) where: Base-Base interactions energy: -28.423 where: short stacking energy: -25.160 Base-Backbone interact. energy: -0.278 local terms energy: -48.212302 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -6.389 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: 1.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -236.666841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.666841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.666841 (E_RNA) where: Base-Base interactions energy: -160.657 where: short stacking energy: -64.588 Base-Backbone interact. energy: 0.203 local terms energy: -76.211928 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -236.898704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.898704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.898704 (E_RNA) where: Base-Base interactions energy: -161.155 where: short stacking energy: -68.926 Base-Backbone interact. energy: -0.095 local terms energy: -75.648753 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -18.014 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: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -218.000743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.000743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.000743 (E_RNA) where: Base-Base interactions energy: -145.217 where: short stacking energy: -65.169 Base-Backbone interact. energy: -0.286 local terms energy: -72.497398 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -10.347 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -191.383931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.383931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.383931 (E_RNA) where: Base-Base interactions energy: -116.929 where: short stacking energy: -54.074 Base-Backbone interact. energy: -0.127 local terms energy: -74.327988 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -15.710 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: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -190.627982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.627982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.627982 (E_RNA) where: Base-Base interactions energy: -113.560 where: short stacking energy: -51.359 Base-Backbone interact. energy: -0.130 local terms energy: -76.938551 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -180.409967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.409967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.409967 (E_RNA) where: Base-Base interactions energy: -112.275 where: short stacking energy: -53.437 Base-Backbone interact. energy: -0.082 local terms energy: -68.053516 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -2.826 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -120.576175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.576175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.576175 (E_RNA) where: Base-Base interactions energy: -55.344 where: short stacking energy: -50.660 Base-Backbone interact. energy: -0.153 local terms energy: -65.078976 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -12.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -108.261886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.261886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.261886 (E_RNA) where: Base-Base interactions energy: -52.221 where: short stacking energy: -26.381 Base-Backbone interact. energy: -0.417 local terms energy: -55.623959 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -90.228922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.228922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.228922 (E_RNA) where: Base-Base interactions energy: -32.338 where: short stacking energy: -25.800 Base-Backbone interact. energy: -0.041 local terms energy: -57.849827 where: bonds (distance) C4'-P energy: -8.910 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -8.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -76.271189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.271189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.271189 (E_RNA) where: Base-Base interactions energy: -36.184 where: short stacking energy: -22.863 Base-Backbone interact. energy: 0.077 local terms energy: -40.164167 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -8.466 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: 3.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -240.335006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.335006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.335006 (E_RNA) where: Base-Base interactions energy: -163.609 where: short stacking energy: -68.838 Base-Backbone interact. energy: 0.378 local terms energy: -77.103914 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -228.690635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.690635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.690635 (E_RNA) where: Base-Base interactions energy: -157.326 where: short stacking energy: -64.606 Base-Backbone interact. energy: -0.106 local terms energy: -71.258675 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -17.258 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: 124 Temperature: 1.000000 Total energy: -226.750119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.750119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.750119 (E_RNA) where: Base-Base interactions energy: -164.991 where: short stacking energy: -56.834 Base-Backbone interact. energy: -1.179 local terms energy: -60.580232 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -0.179 tors. eta vs tors. theta energy: -18.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -191.075873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.075873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.075873 (E_RNA) where: Base-Base interactions energy: -126.381 where: short stacking energy: -59.150 Base-Backbone interact. energy: -0.133 local terms energy: -64.562269 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -182.648956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.648956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.648956 (E_RNA) where: Base-Base interactions energy: -112.477 where: short stacking energy: -53.112 Base-Backbone interact. energy: 0.392 local terms energy: -70.564291 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -14.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -132.110628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.110628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.110628 (E_RNA) where: Base-Base interactions energy: -77.213 where: short stacking energy: -29.378 Base-Backbone interact. energy: -0.566 local terms energy: -54.331521 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -3.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -98.487253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.487253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.487253 (E_RNA) where: Base-Base interactions energy: -36.732 where: short stacking energy: -31.828 Base-Backbone interact. energy: 0.668 local terms energy: -62.422924 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -101.362655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.362655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.362655 (E_RNA) where: Base-Base interactions energy: -41.580 where: short stacking energy: -39.481 Base-Backbone interact. energy: -0.079 local terms energy: -59.703408 where: bonds (distance) C4'-P energy: -10.154 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -9.850 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -90.567886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.567886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.567886 (E_RNA) where: Base-Base interactions energy: -42.722 where: short stacking energy: -30.161 Base-Backbone interact. energy: -0.270 local terms energy: -47.575751 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -11.951 flat angles C4'-P-C4' energy: -9.881 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -4.577 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: 124 Temperature: 1.350000 Total energy: -86.338910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.338910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.338910 (E_RNA) where: Base-Base interactions energy: -36.562 where: short stacking energy: -36.562 Base-Backbone interact. energy: -0.109 local terms energy: -49.667810 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -9.514 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: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -237.234293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.234293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.234293 (E_RNA) where: Base-Base interactions energy: -156.067 where: short stacking energy: -59.825 Base-Backbone interact. energy: -1.234 local terms energy: -79.933182 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -225.343207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.343207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.343207 (E_RNA) where: Base-Base interactions energy: -157.844 where: short stacking energy: -55.980 Base-Backbone interact. energy: -0.219 local terms energy: -67.280104 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -18.015 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: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -217.891718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.891718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.891718 (E_RNA) where: Base-Base interactions energy: -145.019 where: short stacking energy: -69.236 Base-Backbone interact. energy: -0.167 local terms energy: -72.706215 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -193.837578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.837578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.837578 (E_RNA) where: Base-Base interactions energy: -120.398 where: short stacking energy: -62.265 Base-Backbone interact. energy: -0.010 local terms energy: -73.429120 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -3.582 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -185.152102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.152102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.152102 (E_RNA) where: Base-Base interactions energy: -113.858 where: short stacking energy: -57.478 Base-Backbone interact. energy: -0.001 local terms energy: -71.293744 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -158.873330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.873330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.873330 (E_RNA) where: Base-Base interactions energy: -101.531 where: short stacking energy: -50.816 Base-Backbone interact. energy: -0.185 local terms energy: -57.157375 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -13.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -97.437023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.437023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.437023 (E_RNA) where: Base-Base interactions energy: -42.801 where: short stacking energy: -36.190 Base-Backbone interact. energy: -0.284 local terms energy: -54.352084 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -11.867 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -4.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -81.977187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.977187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.977187 (E_RNA) where: Base-Base interactions energy: -35.180 where: short stacking energy: -30.336 Base-Backbone interact. energy: 1.662 local terms energy: -48.459057 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -10.881 flat angles P-C4'-P energy: -4.420 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -84.102687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.102687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.102687 (E_RNA) where: Base-Base interactions energy: -30.923 where: short stacking energy: -28.132 Base-Backbone interact. energy: -0.790 local terms energy: -52.390436 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -1.607 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: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -83.785021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.785021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.785021 (E_RNA) where: Base-Base interactions energy: -43.017 where: short stacking energy: -43.017 Base-Backbone interact. energy: -0.113 local terms energy: -40.654482 where: bonds (distance) C4'-P energy: -7.866 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -3.803 flat angles P-C4'-P energy: -3.549 tors. eta vs tors. theta energy: -10.844 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: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -234.854005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.854005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.854005 (E_RNA) where: Base-Base interactions energy: -157.827 where: short stacking energy: -55.225 Base-Backbone interact. energy: -1.092 local terms energy: -75.934306 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -9.509 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: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -229.298215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.298215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.298215 (E_RNA) where: Base-Base interactions energy: -152.720 where: short stacking energy: -60.059 Base-Backbone interact. energy: -0.136 local terms energy: -76.441961 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -17.085 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: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -218.672802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.672802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.672802 (E_RNA) where: Base-Base interactions energy: -152.031 where: short stacking energy: -57.661 Base-Backbone interact. energy: -0.325 local terms energy: -66.316650 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -16.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -202.568492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.568492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.568492 (E_RNA) where: Base-Base interactions energy: -126.481 where: short stacking energy: -61.198 Base-Backbone interact. energy: -0.426 local terms energy: -75.661354 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -17.429 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: 126 Temperature: 1.100000 Total energy: -197.951827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.951827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.951827 (E_RNA) where: Base-Base interactions energy: -118.735 where: short stacking energy: -58.657 Base-Backbone interact. energy: -0.863 local terms energy: -78.354189 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -167.788629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.788629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.788629 (E_RNA) where: Base-Base interactions energy: -110.421 where: short stacking energy: -48.623 Base-Backbone interact. energy: -0.024 local terms energy: -57.344218 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -8.369 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -8.933 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: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -106.633727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.633727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.633727 (E_RNA) where: Base-Base interactions energy: -52.269 where: short stacking energy: -32.260 Base-Backbone interact. energy: -0.028 local terms energy: -54.337005 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -2.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -93.891197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.891197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.891197 (E_RNA) where: Base-Base interactions energy: -42.500 where: short stacking energy: -39.536 Base-Backbone interact. energy: -0.093 local terms energy: -51.298908 where: bonds (distance) C4'-P energy: -9.952 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -3.506 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: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -76.912878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.912878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.912878 (E_RNA) where: Base-Base interactions energy: -26.907 where: short stacking energy: -23.404 Base-Backbone interact. energy: -0.047 local terms energy: -49.959773 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -3.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -69.838942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.838942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.838942 (E_RNA) where: Base-Base interactions energy: -33.223 where: short stacking energy: -19.676 Base-Backbone interact. energy: -0.469 local terms energy: -36.147141 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -9.255 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: 4.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -237.971683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.971683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.971683 (E_RNA) where: Base-Base interactions energy: -162.645 where: short stacking energy: -66.725 Base-Backbone interact. energy: -0.463 local terms energy: -74.863961 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -16.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -218.425004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.425004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.425004 (E_RNA) where: Base-Base interactions energy: -145.773 where: short stacking energy: -65.711 Base-Backbone interact. energy: -0.379 local terms energy: -72.272275 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -16.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -232.787840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.787840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.787840 (E_RNA) where: Base-Base interactions energy: -156.925 where: short stacking energy: -63.935 Base-Backbone interact. energy: 0.725 local terms energy: -76.588502 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -17.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -188.113133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.113133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.113133 (E_RNA) where: Base-Base interactions energy: -116.142 where: short stacking energy: -52.673 Base-Backbone interact. energy: -1.020 local terms energy: -70.951960 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -15.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -173.621349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.621349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.621349 (E_RNA) where: Base-Base interactions energy: -102.356 where: short stacking energy: -64.892 Base-Backbone interact. energy: -0.002 local terms energy: -71.262616 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -178.963149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.963149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.963149 (E_RNA) where: Base-Base interactions energy: -122.851 where: short stacking energy: -57.209 Base-Backbone interact. energy: -0.072 local terms energy: -56.039564 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -7.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -101.390537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.390537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.390537 (E_RNA) where: Base-Base interactions energy: -50.039 where: short stacking energy: -39.155 Base-Backbone interact. energy: -0.088 local terms energy: -51.263850 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -10.288 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -4.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -91.611738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.611738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.611738 (E_RNA) where: Base-Base interactions energy: -40.912 where: short stacking energy: -29.220 Base-Backbone interact. energy: -0.170 local terms energy: -50.529235 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -97.119910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.119910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.119910 (E_RNA) where: Base-Base interactions energy: -47.777 where: short stacking energy: -27.888 Base-Backbone interact. energy: -0.617 local terms energy: -48.726612 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -11.134 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -2.645 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: 127 Temperature: 1.350000 Total energy: -80.973355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.973355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.973355 (E_RNA) where: Base-Base interactions energy: -35.333 where: short stacking energy: -31.372 Base-Backbone interact. energy: -0.131 local terms energy: -45.509354 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -10.622 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: 1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -235.773737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.773737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.773737 (E_RNA) where: Base-Base interactions energy: -165.696 where: short stacking energy: -68.581 Base-Backbone interact. energy: -0.274 local terms energy: -69.803003 where: bonds (distance) C4'-P energy: -9.510 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -16.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -212.951079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.951079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.951079 (E_RNA) where: Base-Base interactions energy: -145.663 where: short stacking energy: -60.684 Base-Backbone interact. energy: -0.029 local terms energy: -67.259703 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -15.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -187.372638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.372638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.372638 (E_RNA) where: Base-Base interactions energy: -115.084 where: short stacking energy: -48.416 Base-Backbone interact. energy: -0.051 local terms energy: -72.236855 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -15.836 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: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -219.553238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.553238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.553238 (E_RNA) where: Base-Base interactions energy: -156.001 where: short stacking energy: -55.990 Base-Backbone interact. energy: -0.261 local terms energy: -63.290834 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -198.088040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.088040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.088040 (E_RNA) where: Base-Base interactions energy: -122.705 where: short stacking energy: -58.884 Base-Backbone interact. energy: -0.007 local terms energy: -75.375249 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -169.002414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.002414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.002414 (E_RNA) where: Base-Base interactions energy: -109.945 where: short stacking energy: -61.288 Base-Backbone interact. energy: 0.544 local terms energy: -59.601258 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -6.521 tors. eta vs tors. theta energy: -12.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -113.625882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.625882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.625882 (E_RNA) where: Base-Base interactions energy: -56.014 where: short stacking energy: -55.369 Base-Backbone interact. energy: -0.064 local terms energy: -57.547849 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -1.912 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: 128 Temperature: 1.250000 Total energy: -99.671703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.671703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.671703 (E_RNA) where: Base-Base interactions energy: -44.134 where: short stacking energy: -36.660 Base-Backbone interact. energy: -0.785 local terms energy: -54.752521 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -10.144 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -5.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -78.492082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.492082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.492082 (E_RNA) where: Base-Base interactions energy: -25.964 where: short stacking energy: -25.964 Base-Backbone interact. energy: -0.204 local terms energy: -52.323784 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -7.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -82.406697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.406697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.406697 (E_RNA) where: Base-Base interactions energy: -35.081 where: short stacking energy: -22.005 Base-Backbone interact. energy: -0.539 local terms energy: -46.786915 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -9.458 flat angles C4'-P-C4' energy: -9.285 flat angles P-C4'-P energy: -11.363 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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -241.576413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.576413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.576413 (E_RNA) where: Base-Base interactions energy: -162.482 where: short stacking energy: -64.769 Base-Backbone interact. energy: -0.092 local terms energy: -79.002248 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -199.774587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.774587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.774587 (E_RNA) where: Base-Base interactions energy: -124.840 where: short stacking energy: -55.657 Base-Backbone interact. energy: -0.140 local terms energy: -74.795558 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -16.048 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: 129 Temperature: 1.000000 Total energy: -213.869192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.869192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.869192 (E_RNA) where: Base-Base interactions energy: -140.838 where: short stacking energy: -67.961 Base-Backbone interact. energy: 1.534 local terms energy: -74.564613 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -13.876 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: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -198.148506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.148506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.148506 (E_RNA) where: Base-Base interactions energy: -129.398 where: short stacking energy: -58.617 Base-Backbone interact. energy: 0.568 local terms energy: -69.318128 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -10.707 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -17.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -210.528861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.528861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.528861 (E_RNA) where: Base-Base interactions energy: -143.326 where: short stacking energy: -61.146 Base-Backbone interact. energy: -0.091 local terms energy: -67.112689 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -18.875 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: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -178.755874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.755874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.755874 (E_RNA) where: Base-Base interactions energy: -114.347 where: short stacking energy: -55.707 Base-Backbone interact. energy: -0.165 local terms energy: -64.243887 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -112.595341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.595341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.595341 (E_RNA) where: Base-Base interactions energy: -50.260 where: short stacking energy: -42.576 Base-Backbone interact. energy: -0.024 local terms energy: -62.311477 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -85.983722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.983722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.983722 (E_RNA) where: Base-Base interactions energy: -32.778 where: short stacking energy: -30.616 Base-Backbone interact. energy: 0.817 local terms energy: -54.022034 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -83.932725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.932725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.932725 (E_RNA) where: Base-Base interactions energy: -42.463 where: short stacking energy: -24.814 Base-Backbone interact. energy: -0.368 local terms energy: -41.100840 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -8.506 flat angles C4'-P-C4' energy: -7.743 flat angles P-C4'-P energy: -10.164 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: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -82.751019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.751019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.751019 (E_RNA) where: Base-Base interactions energy: -32.943 where: short stacking energy: -23.093 Base-Backbone interact. energy: -0.039 local terms energy: -49.769038 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -3.944 tors. eta vs tors. theta energy: -3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -220.967305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.967305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.967305 (E_RNA) where: Base-Base interactions energy: -141.444 where: short stacking energy: -64.808 Base-Backbone interact. energy: 0.197 local terms energy: -79.720124 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -14.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -243.276872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.276872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.276872 (E_RNA) where: Base-Base interactions energy: -169.180 where: short stacking energy: -66.077 Base-Backbone interact. energy: -0.394 local terms energy: -73.703153 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -16.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -205.166494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.166494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.166494 (E_RNA) where: Base-Base interactions energy: -124.440 where: short stacking energy: -56.522 Base-Backbone interact. energy: -0.015 local terms energy: -80.711153 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -172.574924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.574924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.574924 (E_RNA) where: Base-Base interactions energy: -99.834 where: short stacking energy: -55.260 Base-Backbone interact. energy: 0.291 local terms energy: -73.031490 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -211.203123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.203123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.203123 (E_RNA) where: Base-Base interactions energy: -146.510 where: short stacking energy: -51.498 Base-Backbone interact. energy: -0.133 local terms energy: -64.559593 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -13.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -179.738198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.738198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.738198 (E_RNA) where: Base-Base interactions energy: -103.691 where: short stacking energy: -54.193 Base-Backbone interact. energy: -0.003 local terms energy: -76.044106 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -19.226 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: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -86.084020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.084020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.084020 (E_RNA) where: Base-Base interactions energy: -36.714 where: short stacking energy: -27.475 Base-Backbone interact. energy: -0.128 local terms energy: -49.241416 where: bonds (distance) C4'-P energy: -9.451 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: 1.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -92.954574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.954574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.954574 (E_RNA) where: Base-Base interactions energy: -36.731 where: short stacking energy: -36.731 Base-Backbone interact. energy: -1.219 local terms energy: -55.003711 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -12.063 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -82.013454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.013454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.013454 (E_RNA) where: Base-Base interactions energy: -31.485 where: short stacking energy: -31.485 Base-Backbone interact. energy: -0.321 local terms energy: -50.207495 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -3.794 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -84.900637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.900637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.900637 (E_RNA) where: Base-Base interactions energy: -32.906 where: short stacking energy: -23.940 Base-Backbone interact. energy: -1.057 local terms energy: -50.938162 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -11.862 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: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -216.970216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.970216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.970216 (E_RNA) where: Base-Base interactions energy: -143.836 where: short stacking energy: -60.283 Base-Backbone interact. energy: 0.116 local terms energy: -73.250925 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -234.027021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.027021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.027021 (E_RNA) where: Base-Base interactions energy: -158.991 where: short stacking energy: -66.789 Base-Backbone interact. energy: -0.039 local terms energy: -74.996344 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -17.883 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: 131 Temperature: 1.000000 Total energy: -212.004059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.004059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.004059 (E_RNA) where: Base-Base interactions energy: -135.533 where: short stacking energy: -59.804 Base-Backbone interact. energy: -1.208 local terms energy: -75.263191 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -220.184948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.184948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.184948 (E_RNA) where: Base-Base interactions energy: -153.646 where: short stacking energy: -55.553 Base-Backbone interact. energy: 0.188 local terms energy: -66.727429 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -10.129 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -16.359 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: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -175.562798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.562798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.562798 (E_RNA) where: Base-Base interactions energy: -104.654 where: short stacking energy: -57.380 Base-Backbone interact. energy: -0.003 local terms energy: -70.906130 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -13.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -181.569179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.569179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.569179 (E_RNA) where: Base-Base interactions energy: -112.937 where: short stacking energy: -54.767 Base-Backbone interact. energy: -0.003 local terms energy: -68.628643 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -13.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -114.106090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.106090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.106090 (E_RNA) where: Base-Base interactions energy: -54.035 where: short stacking energy: -31.660 Base-Backbone interact. energy: 0.422 local terms energy: -60.492793 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -5.424 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: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -119.719373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.719373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.719373 (E_RNA) where: Base-Base interactions energy: -57.371 where: short stacking energy: -44.095 Base-Backbone interact. energy: -0.106 local terms energy: -62.242214 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -4.944 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: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -82.489878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.489878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.489878 (E_RNA) where: Base-Base interactions energy: -42.768 where: short stacking energy: -37.659 Base-Backbone interact. energy: 4.266 local terms energy: -43.987403 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -9.232 flat angles P-C4'-P energy: 0.514 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -94.040676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.040676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.040676 (E_RNA) where: Base-Base interactions energy: -43.458 where: short stacking energy: -32.651 Base-Backbone interact. energy: -0.114 local terms energy: -50.468988 where: bonds (distance) C4'-P energy: -9.802 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -2.413 tors. eta vs tors. theta energy: -6.932 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: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -243.825052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.825052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.825052 (E_RNA) where: Base-Base interactions energy: -171.242 where: short stacking energy: -66.219 Base-Backbone interact. energy: -0.089 local terms energy: -72.493682 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -1.859 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -200.897119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.897119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.897119 (E_RNA) where: Base-Base interactions energy: -128.827 where: short stacking energy: -49.614 Base-Backbone interact. energy: -1.356 local terms energy: -70.714018 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -11.492 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: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -210.386299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.386299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.386299 (E_RNA) where: Base-Base interactions energy: -141.699 where: short stacking energy: -62.143 Base-Backbone interact. energy: -0.879 local terms energy: -67.808233 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -20.438 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: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -217.907461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.907461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.907461 (E_RNA) where: Base-Base interactions energy: -156.618 where: short stacking energy: -53.648 Base-Backbone interact. energy: -0.413 local terms energy: -60.875765 where: bonds (distance) C4'-P energy: -5.530 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -192.098860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.098860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.098860 (E_RNA) where: Base-Base interactions energy: -122.160 where: short stacking energy: -60.136 Base-Backbone interact. energy: -0.001 local terms energy: -69.937974 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -160.331457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.331457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.331457 (E_RNA) where: Base-Base interactions energy: -98.436 where: short stacking energy: -39.088 Base-Backbone interact. energy: 0.221 local terms energy: -62.116601 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -8.778 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: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -102.773706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.773706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.773706 (E_RNA) where: Base-Base interactions energy: -48.794 where: short stacking energy: -20.906 Base-Backbone interact. energy: 0.212 local terms energy: -54.191291 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: 0.896 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: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -101.045519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.045519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.045519 (E_RNA) where: Base-Base interactions energy: -60.330 where: short stacking energy: -44.228 Base-Backbone interact. energy: 0.118 local terms energy: -40.833639 where: bonds (distance) C4'-P energy: -5.340 bonds (distance) P-C4' energy: -10.793 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -6.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -130.571466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.571466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.571466 (E_RNA) where: Base-Base interactions energy: -75.081 where: short stacking energy: -37.680 Base-Backbone interact. energy: -0.176 local terms energy: -55.314161 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -6.037 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -98.410669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.410669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.410669 (E_RNA) where: Base-Base interactions energy: -42.699 where: short stacking energy: -42.699 Base-Backbone interact. energy: -0.361 local terms energy: -55.350298 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -9.617 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -240.621853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.621853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.621853 (E_RNA) where: Base-Base interactions energy: -160.520 where: short stacking energy: -60.469 Base-Backbone interact. energy: -0.259 local terms energy: -79.842776 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -207.512227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.512227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.512227 (E_RNA) where: Base-Base interactions energy: -136.937 where: short stacking energy: -64.551 Base-Backbone interact. energy: -0.323 local terms energy: -70.251870 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -15.114 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: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -197.231095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.231095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.231095 (E_RNA) where: Base-Base interactions energy: -125.207 where: short stacking energy: -57.470 Base-Backbone interact. energy: -0.331 local terms energy: -71.693204 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -15.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -229.332302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.332302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.332302 (E_RNA) where: Base-Base interactions energy: -157.835 where: short stacking energy: -61.139 Base-Backbone interact. energy: 0.642 local terms energy: -72.139221 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -190.029059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.029059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.029059 (E_RNA) where: Base-Base interactions energy: -113.257 where: short stacking energy: -55.204 Base-Backbone interact. energy: -0.150 local terms energy: -76.622806 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -14.659 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: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -182.012254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.012254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.012254 (E_RNA) where: Base-Base interactions energy: -114.059 where: short stacking energy: -54.223 Base-Backbone interact. energy: -0.190 local terms energy: -67.763186 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -15.770 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: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -88.597571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.597571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.597571 (E_RNA) where: Base-Base interactions energy: -43.789 where: short stacking energy: -29.600 Base-Backbone interact. energy: -0.163 local terms energy: -44.646135 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -10.075 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: 5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -103.716595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.716595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.716595 (E_RNA) where: Base-Base interactions energy: -57.307 where: short stacking energy: -34.856 Base-Backbone interact. energy: -0.251 local terms energy: -46.158359 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -2.910 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -87.294710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.294710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.294710 (E_RNA) where: Base-Base interactions energy: -30.993 where: short stacking energy: -30.993 Base-Backbone interact. energy: -0.218 local terms energy: -56.084189 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -7.193 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: 133 Temperature: 1.350000 Total energy: -76.017116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.017116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.017116 (E_RNA) where: Base-Base interactions energy: -21.482 where: short stacking energy: -20.883 Base-Backbone interact. energy: 0.545 local terms energy: -55.080578 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -223.853937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.853937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.853937 (E_RNA) where: Base-Base interactions energy: -148.876 where: short stacking energy: -61.024 Base-Backbone interact. energy: -0.095 local terms energy: -74.883247 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -237.298312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.298312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.298312 (E_RNA) where: Base-Base interactions energy: -162.680 where: short stacking energy: -60.066 Base-Backbone interact. energy: -0.200 local terms energy: -74.418141 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -16.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -230.243287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.243287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.243287 (E_RNA) where: Base-Base interactions energy: -162.785 where: short stacking energy: -52.773 Base-Backbone interact. energy: -0.248 local terms energy: -67.210769 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -2.839 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -197.023058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.023058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.023058 (E_RNA) where: Base-Base interactions energy: -135.356 where: short stacking energy: -56.992 Base-Backbone interact. energy: 0.667 local terms energy: -62.333455 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -9.342 flat angles P-C4'-P energy: -7.344 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: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -184.300794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.300794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.300794 (E_RNA) where: Base-Base interactions energy: -118.698 where: short stacking energy: -53.859 Base-Backbone interact. energy: -1.548 local terms energy: -64.054580 where: bonds (distance) C4'-P energy: -10.368 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -170.256542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.256542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.256542 (E_RNA) where: Base-Base interactions energy: -105.615 where: short stacking energy: -53.220 Base-Backbone interact. energy: -0.016 local terms energy: -64.625648 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -15.206 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: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -102.990526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.990526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.990526 (E_RNA) where: Base-Base interactions energy: -42.712 where: short stacking energy: -42.538 Base-Backbone interact. energy: 0.035 local terms energy: -60.313342 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -94.623923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.623923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.623923 (E_RNA) where: Base-Base interactions energy: -36.468 where: short stacking energy: -36.468 Base-Backbone interact. energy: 0.046 local terms energy: -58.201728 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -11.716 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: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -89.322696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.322696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.322696 (E_RNA) where: Base-Base interactions energy: -38.421 where: short stacking energy: -36.515 Base-Backbone interact. energy: -0.090 local terms energy: -50.811859 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -9.989 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -81.891529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.891529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.891529 (E_RNA) where: Base-Base interactions energy: -36.957 where: short stacking energy: -21.393 Base-Backbone interact. energy: -0.180 local terms energy: -44.753990 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -6.042 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: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -224.740195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.740195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.740195 (E_RNA) where: Base-Base interactions energy: -148.624 where: short stacking energy: -64.076 Base-Backbone interact. energy: -0.967 local terms energy: -75.149586 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -8.144 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: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -230.808398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.808398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.808398 (E_RNA) where: Base-Base interactions energy: -157.330 where: short stacking energy: -57.868 Base-Backbone interact. energy: -0.162 local terms energy: -73.316197 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -9.419 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -228.095253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.095253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.095253 (E_RNA) where: Base-Base interactions energy: -150.889 where: short stacking energy: -67.416 Base-Backbone interact. energy: 0.632 local terms energy: -77.838935 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -14.570 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: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -188.040297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.040297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.040297 (E_RNA) where: Base-Base interactions energy: -119.385 where: short stacking energy: -55.732 Base-Backbone interact. energy: -0.002 local terms energy: -68.653470 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -15.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -170.450082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.450082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.450082 (E_RNA) where: Base-Base interactions energy: -101.216 where: short stacking energy: -53.970 Base-Backbone interact. energy: 0.591 local terms energy: -69.825029 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -16.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -176.493409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.493409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.493409 (E_RNA) where: Base-Base interactions energy: -106.265 where: short stacking energy: -54.493 Base-Backbone interact. energy: -0.097 local terms energy: -70.131144 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -15.084 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: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -90.176910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.176910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.176910 (E_RNA) where: Base-Base interactions energy: -35.779 where: short stacking energy: -28.290 Base-Backbone interact. energy: -0.182 local terms energy: -54.215870 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -10.757 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -5.066 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: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -109.204082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.204082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.204082 (E_RNA) where: Base-Base interactions energy: -61.938 where: short stacking energy: -28.314 Base-Backbone interact. energy: -0.596 local terms energy: -46.669621 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -11.171 flat angles P-C4'-P energy: -5.690 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: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -83.343564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.343564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.343564 (E_RNA) where: Base-Base interactions energy: -37.163 where: short stacking energy: -36.737 Base-Backbone interact. energy: -0.056 local terms energy: -46.124391 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -10.323 flat angles C4'-P-C4' energy: -10.378 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -77.785724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.785724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.785724 (E_RNA) where: Base-Base interactions energy: -30.856 where: short stacking energy: -25.962 Base-Backbone interact. energy: 0.638 local terms energy: -47.567905 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -8.509 flat angles P-C4'-P energy: -4.138 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -240.193794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.193794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.193794 (E_RNA) where: Base-Base interactions energy: -161.358 where: short stacking energy: -64.625 Base-Backbone interact. energy: -0.065 local terms energy: -78.770480 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -214.197670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.197670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.197670 (E_RNA) where: Base-Base interactions energy: -141.817 where: short stacking energy: -59.837 Base-Backbone interact. energy: -1.172 local terms energy: -71.209001 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -19.335 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: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -219.400136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.400136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.400136 (E_RNA) where: Base-Base interactions energy: -146.815 where: short stacking energy: -53.331 Base-Backbone interact. energy: -0.488 local terms energy: -72.097265 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -14.197 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: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -193.634629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.634629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.634629 (E_RNA) where: Base-Base interactions energy: -128.081 where: short stacking energy: -63.597 Base-Backbone interact. energy: -0.062 local terms energy: -65.491828 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -10.572 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -16.417 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -188.576325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.576325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.576325 (E_RNA) where: Base-Base interactions energy: -119.796 where: short stacking energy: -50.295 Base-Backbone interact. energy: -0.156 local terms energy: -68.623915 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -169.061151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.061151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.061151 (E_RNA) where: Base-Base interactions energy: -103.185 where: short stacking energy: -49.382 Base-Backbone interact. energy: -0.107 local terms energy: -65.769672 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -12.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -117.299465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.299465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.299465 (E_RNA) where: Base-Base interactions energy: -61.583 where: short stacking energy: -40.344 Base-Backbone interact. energy: -0.210 local terms energy: -55.506557 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -86.384938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.384938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.384938 (E_RNA) where: Base-Base interactions energy: -31.675 where: short stacking energy: -25.161 Base-Backbone interact. energy: -1.404 local terms energy: -53.306286 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -4.922 tors. eta vs tors. theta energy: -2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -83.968153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.968153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.968153 (E_RNA) where: Base-Base interactions energy: -35.458 where: short stacking energy: -32.286 Base-Backbone interact. energy: -0.086 local terms energy: -48.424357 where: bonds (distance) C4'-P energy: -10.367 bonds (distance) P-C4' energy: -9.487 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -73.813317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.813317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.813317 (E_RNA) where: Base-Base interactions energy: -30.068 where: short stacking energy: -26.977 Base-Backbone interact. energy: 1.716 local terms energy: -45.461638 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: 2.277 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: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -242.389604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.389604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.389604 (E_RNA) where: Base-Base interactions energy: -163.263 where: short stacking energy: -68.008 Base-Backbone interact. energy: -0.554 local terms energy: -78.572747 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -223.003093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.003093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.003093 (E_RNA) where: Base-Base interactions energy: -148.238 where: short stacking energy: -63.109 Base-Backbone interact. energy: -0.523 local terms energy: -74.241735 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -208.053972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.053972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.053972 (E_RNA) where: Base-Base interactions energy: -134.490 where: short stacking energy: -56.281 Base-Backbone interact. energy: -0.217 local terms energy: -73.346928 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -17.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -193.026754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.026754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.026754 (E_RNA) where: Base-Base interactions energy: -123.380 where: short stacking energy: -44.962 Base-Backbone interact. energy: -0.150 local terms energy: -69.496734 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -12.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -180.048194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.048194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.048194 (E_RNA) where: Base-Base interactions energy: -108.999 where: short stacking energy: -57.765 Base-Backbone interact. energy: -0.008 local terms energy: -71.041215 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -20.016 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: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -176.582100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.582100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.582100 (E_RNA) where: Base-Base interactions energy: -107.489 where: short stacking energy: -48.500 Base-Backbone interact. energy: 2.656 local terms energy: -71.749652 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -10.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -128.973104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.973104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.973104 (E_RNA) where: Base-Base interactions energy: -72.419 where: short stacking energy: -47.078 Base-Backbone interact. energy: -0.014 local terms energy: -56.540117 where: bonds (distance) C4'-P energy: -7.349 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -12.369 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: 137 Temperature: 1.250000 Total energy: -93.419702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.419702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.419702 (E_RNA) where: Base-Base interactions energy: -32.637 where: short stacking energy: -32.637 Base-Backbone interact. energy: -0.825 local terms energy: -59.958411 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -11.465 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -5.454 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: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -101.040885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.040885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.040885 (E_RNA) where: Base-Base interactions energy: -40.761 where: short stacking energy: -40.761 Base-Backbone interact. energy: -0.152 local terms energy: -60.127153 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -11.232 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -5.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -86.968256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.968256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.968256 (E_RNA) where: Base-Base interactions energy: -40.644 where: short stacking energy: -35.246 Base-Backbone interact. energy: -0.011 local terms energy: -46.313104 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -10.316 flat angles P-C4'-P energy: -4.031 tors. eta vs tors. theta energy: -1.104 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: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -247.006894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.006894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.006894 (E_RNA) where: Base-Base interactions energy: -168.169 where: short stacking energy: -66.712 Base-Backbone interact. energy: -0.109 local terms energy: -78.728651 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -229.829063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.829063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.829063 (E_RNA) where: Base-Base interactions energy: -155.636 where: short stacking energy: -60.742 Base-Backbone interact. energy: -0.541 local terms energy: -73.651566 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -14.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -198.261651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.261651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.261651 (E_RNA) where: Base-Base interactions energy: -127.037 where: short stacking energy: -60.969 Base-Backbone interact. energy: -0.001 local terms energy: -71.223082 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -16.795 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: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -207.010352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.010352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.010352 (E_RNA) where: Base-Base interactions energy: -139.208 where: short stacking energy: -65.453 Base-Backbone interact. energy: -0.363 local terms energy: -67.439613 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -186.638553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.638553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.638553 (E_RNA) where: Base-Base interactions energy: -118.893 where: short stacking energy: -58.823 Base-Backbone interact. energy: -0.019 local terms energy: -67.725870 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -108.997506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.997506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.997506 (E_RNA) where: Base-Base interactions energy: -43.634 where: short stacking energy: -36.095 Base-Backbone interact. energy: -0.509 local terms energy: -64.854545 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -101.860599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.860599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.860599 (E_RNA) where: Base-Base interactions energy: -46.535 where: short stacking energy: -32.042 Base-Backbone interact. energy: -0.093 local terms energy: -55.232458 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -117.649179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.649179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.649179 (E_RNA) where: Base-Base interactions energy: -61.019 where: short stacking energy: -47.417 Base-Backbone interact. energy: -0.291 local terms energy: -56.339313 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -89.337501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.337501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.337501 (E_RNA) where: Base-Base interactions energy: -48.912 where: short stacking energy: -32.002 Base-Backbone interact. energy: 0.972 local terms energy: -41.397430 where: bonds (distance) C4'-P energy: -5.519 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -82.755599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.755599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.755599 (E_RNA) where: Base-Base interactions energy: -30.846 where: short stacking energy: -25.904 Base-Backbone interact. energy: -0.212 local terms energy: -51.697063 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -11.072 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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -236.359392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.359392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.359392 (E_RNA) where: Base-Base interactions energy: -160.450 where: short stacking energy: -59.136 Base-Backbone interact. energy: -0.976 local terms energy: -74.933173 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -239.045658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.045658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.045658 (E_RNA) where: Base-Base interactions energy: -165.606 where: short stacking energy: -62.650 Base-Backbone interact. energy: -0.151 local terms energy: -73.288878 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -17.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -200.348325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.348325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.348325 (E_RNA) where: Base-Base interactions energy: -128.216 where: short stacking energy: -67.726 Base-Backbone interact. energy: -0.720 local terms energy: -71.412239 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -17.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -207.773669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.773669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.773669 (E_RNA) where: Base-Base interactions energy: -132.666 where: short stacking energy: -51.634 Base-Backbone interact. energy: -0.988 local terms energy: -74.119156 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -15.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -190.376383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.376383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.376383 (E_RNA) where: Base-Base interactions energy: -123.938 where: short stacking energy: -50.435 Base-Backbone interact. energy: 0.202 local terms energy: -66.639684 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -97.171578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.171578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.171578 (E_RNA) where: Base-Base interactions energy: -38.776 where: short stacking energy: -38.776 Base-Backbone interact. energy: -0.225 local terms energy: -58.170315 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -4.542 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: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -100.315050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.315050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.315050 (E_RNA) where: Base-Base interactions energy: -38.107 where: short stacking energy: -38.107 Base-Backbone interact. energy: -0.263 local terms energy: -61.945012 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -82.341643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.341643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.341643 (E_RNA) where: Base-Base interactions energy: -26.347 where: short stacking energy: -20.140 Base-Backbone interact. energy: -0.073 local terms energy: -55.921717 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -0.683 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: 139 Temperature: 1.300000 Total energy: -88.717944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.717944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.717944 (E_RNA) where: Base-Base interactions energy: -33.115 where: short stacking energy: -30.474 Base-Backbone interact. energy: -0.026 local terms energy: -55.577182 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -10.105 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: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -75.135208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.135208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.135208 (E_RNA) where: Base-Base interactions energy: -21.605 where: short stacking energy: -21.605 Base-Backbone interact. energy: -0.174 local terms energy: -53.356332 where: bonds (distance) C4'-P energy: -10.274 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -240.847347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.847347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.847347 (E_RNA) where: Base-Base interactions energy: -160.314 where: short stacking energy: -66.476 Base-Backbone interact. energy: -0.178 local terms energy: -80.355983 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -231.456321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.456321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.456321 (E_RNA) where: Base-Base interactions energy: -158.586 where: short stacking energy: -64.481 Base-Backbone interact. energy: -0.157 local terms energy: -72.713505 where: bonds (distance) C4'-P energy: -8.652 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -19.104 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: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -185.594743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.594743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.594743 (E_RNA) where: Base-Base interactions energy: -118.403 where: short stacking energy: -52.353 Base-Backbone interact. energy: -0.134 local terms energy: -67.058233 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -187.371657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.371657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.371657 (E_RNA) where: Base-Base interactions energy: -115.066 where: short stacking energy: -54.185 Base-Backbone interact. energy: 0.436 local terms energy: -72.741563 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -14.893 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: 140 Temperature: 1.100000 Total energy: -183.754381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.754381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.754381 (E_RNA) where: Base-Base interactions energy: -117.297 where: short stacking energy: -56.461 Base-Backbone interact. energy: 0.024 local terms energy: -66.481956 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -15.568 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: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -109.230905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.230905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.230905 (E_RNA) where: Base-Base interactions energy: -41.433 where: short stacking energy: -38.810 Base-Backbone interact. energy: -0.192 local terms energy: -67.606352 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -89.901589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.901589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.901589 (E_RNA) where: Base-Base interactions energy: -42.789 where: short stacking energy: -16.908 Base-Backbone interact. energy: -0.492 local terms energy: -46.620341 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: 5.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -102.174383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.174383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.174383 (E_RNA) where: Base-Base interactions energy: -46.201 where: short stacking energy: -35.646 Base-Backbone interact. energy: -0.084 local terms energy: -55.890259 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -90.778648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.778648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.778648 (E_RNA) where: Base-Base interactions energy: -41.900 where: short stacking energy: -30.204 Base-Backbone interact. energy: -0.189 local terms energy: -48.689370 where: bonds (distance) C4'-P energy: -9.710 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -10.443 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -81.638218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.638218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.638218 (E_RNA) where: Base-Base interactions energy: -30.598 where: short stacking energy: -17.696 Base-Backbone interact. energy: -0.447 local terms energy: -50.592923 where: bonds (distance) C4'-P energy: -8.823 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -0.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -237.757417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.757417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.757417 (E_RNA) where: Base-Base interactions energy: -166.879 where: short stacking energy: -67.106 Base-Backbone interact. energy: -0.254 local terms energy: -70.624543 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: -19.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -233.689331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.689331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.689331 (E_RNA) where: Base-Base interactions energy: -159.718 where: short stacking energy: -69.585 Base-Backbone interact. energy: -0.119 local terms energy: -73.851895 where: bonds (distance) C4'-P energy: -10.531 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -19.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -185.155084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.155084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.155084 (E_RNA) where: Base-Base interactions energy: -114.705 where: short stacking energy: -54.697 Base-Backbone interact. energy: -0.087 local terms energy: -70.362768 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -13.845 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: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -179.862586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.862586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.862586 (E_RNA) where: Base-Base interactions energy: -110.678 where: short stacking energy: -55.016 Base-Backbone interact. energy: -1.090 local terms energy: -68.094501 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -11.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -195.798267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.798267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.798267 (E_RNA) where: Base-Base interactions energy: -129.981 where: short stacking energy: -65.133 Base-Backbone interact. energy: -0.008 local terms energy: -65.809981 where: bonds (distance) C4'-P energy: -9.279 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -117.869752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.869752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.869752 (E_RNA) where: Base-Base interactions energy: -55.488 where: short stacking energy: -38.717 Base-Backbone interact. energy: -0.595 local terms energy: -61.786129 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -9.067 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: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -94.484943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.484943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.484943 (E_RNA) where: Base-Base interactions energy: -48.425 where: short stacking energy: -30.203 Base-Backbone interact. energy: -0.838 local terms energy: -45.221647 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -8.627 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: 2.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -96.792475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.792475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.792475 (E_RNA) where: Base-Base interactions energy: -36.107 where: short stacking energy: -36.107 Base-Backbone interact. energy: -0.232 local terms energy: -60.452725 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -7.033 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: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -90.992864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.992864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.992864 (E_RNA) where: Base-Base interactions energy: -34.540 where: short stacking energy: -20.030 Base-Backbone interact. energy: -1.543 local terms energy: -54.909843 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: 0.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -81.893571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.893571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.893571 (E_RNA) where: Base-Base interactions energy: -34.637 where: short stacking energy: -28.276 Base-Backbone interact. energy: -0.060 local terms energy: -47.195938 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -11.202 flat angles C4'-P-C4' energy: -9.656 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -3.132 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: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -229.954557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.954557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.954557 (E_RNA) where: Base-Base interactions energy: -159.471 where: short stacking energy: -58.828 Base-Backbone interact. energy: 1.706 local terms energy: -72.189773 where: bonds (distance) C4'-P energy: -10.752 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -14.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -235.822014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.822014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.822014 (E_RNA) where: Base-Base interactions energy: -159.498 where: short stacking energy: -66.539 Base-Backbone interact. energy: -0.534 local terms energy: -75.789613 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -200.250848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.250848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.250848 (E_RNA) where: Base-Base interactions energy: -124.991 where: short stacking energy: -58.340 Base-Backbone interact. energy: -0.197 local terms energy: -75.062900 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -174.402740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.402740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.402740 (E_RNA) where: Base-Base interactions energy: -117.608 where: short stacking energy: -55.870 Base-Backbone interact. energy: -0.069 local terms energy: -56.726569 where: bonds (distance) C4'-P energy: -9.025 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -180.422207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.422207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.422207 (E_RNA) where: Base-Base interactions energy: -114.651 where: short stacking energy: -41.448 Base-Backbone interact. energy: -0.352 local terms energy: -65.419733 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -114.727707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.727707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.727707 (E_RNA) where: Base-Base interactions energy: -54.773 where: short stacking energy: -54.773 Base-Backbone interact. energy: -0.050 local terms energy: -59.904751 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -10.160 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: 142 Temperature: 1.200000 Total energy: -120.268145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.268145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.268145 (E_RNA) where: Base-Base interactions energy: -64.745 where: short stacking energy: -30.856 Base-Backbone interact. energy: -0.139 local terms energy: -55.383920 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -94.738870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.738870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.738870 (E_RNA) where: Base-Base interactions energy: -44.848 where: short stacking energy: -29.220 Base-Backbone interact. energy: 0.322 local terms energy: -50.212395 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -9.667 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -90.851770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.851770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.851770 (E_RNA) where: Base-Base interactions energy: -37.048 where: short stacking energy: -32.826 Base-Backbone interact. energy: -0.620 local terms energy: -53.184123 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -10.590 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -4.551 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: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -84.804922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.804922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.804922 (E_RNA) where: Base-Base interactions energy: -36.966 where: short stacking energy: -22.555 Base-Backbone interact. energy: -0.885 local terms energy: -46.953637 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -8.922 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: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -244.075013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.075013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.075013 (E_RNA) where: Base-Base interactions energy: -165.143 where: short stacking energy: -63.689 Base-Backbone interact. energy: -0.076 local terms energy: -78.855807 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -199.017622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.017622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.017622 (E_RNA) where: Base-Base interactions energy: -123.865 where: short stacking energy: -59.050 Base-Backbone interact. energy: 1.060 local terms energy: -76.212674 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -226.027040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.027040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.027040 (E_RNA) where: Base-Base interactions energy: -154.682 where: short stacking energy: -66.482 Base-Backbone interact. energy: -0.729 local terms energy: -70.616093 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -15.455 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: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -193.890721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.890721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.890721 (E_RNA) where: Base-Base interactions energy: -124.762 where: short stacking energy: -65.707 Base-Backbone interact. energy: -0.406 local terms energy: -68.723284 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -4.423 tors. eta vs tors. theta energy: -17.068 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: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -172.340269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.340269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.340269 (E_RNA) where: Base-Base interactions energy: -104.106 where: short stacking energy: -56.492 Base-Backbone interact. energy: -0.036 local terms energy: -68.197896 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -14.365 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: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -128.456399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.456399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.456399 (E_RNA) where: Base-Base interactions energy: -68.518 where: short stacking energy: -31.239 Base-Backbone interact. energy: -0.669 local terms energy: -59.269478 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -99.533836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.533836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.533836 (E_RNA) where: Base-Base interactions energy: -37.730 where: short stacking energy: -37.730 Base-Backbone interact. energy: -0.217 local terms energy: -61.587018 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -3.819 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -81.995152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.995152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.995152 (E_RNA) where: Base-Base interactions energy: -35.444 where: short stacking energy: -23.614 Base-Backbone interact. energy: -0.625 local terms energy: -45.925778 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -9.065 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: 0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -95.649854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.649854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.649854 (E_RNA) where: Base-Base interactions energy: -44.628 where: short stacking energy: -37.467 Base-Backbone interact. energy: 0.434 local terms energy: -51.455895 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -5.948 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: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -110.199431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.199431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.199431 (E_RNA) where: Base-Base interactions energy: -68.011 where: short stacking energy: -26.512 Base-Backbone interact. energy: -0.460 local terms energy: -41.727987 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -1.228 tors. eta vs tors. theta energy: -1.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -211.973875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.973875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.973875 (E_RNA) where: Base-Base interactions energy: -137.448 where: short stacking energy: -61.804 Base-Backbone interact. energy: -0.016 local terms energy: -74.510181 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -15.283 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: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -233.661587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.661587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.661587 (E_RNA) where: Base-Base interactions energy: -159.739 where: short stacking energy: -66.054 Base-Backbone interact. energy: -0.105 local terms energy: -73.818100 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -190.589538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.589538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.589538 (E_RNA) where: Base-Base interactions energy: -117.611 where: short stacking energy: -58.386 Base-Backbone interact. energy: -0.524 local terms energy: -72.454574 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -218.759352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.759352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.759352 (E_RNA) where: Base-Base interactions energy: -145.825 where: short stacking energy: -57.534 Base-Backbone interact. energy: -0.149 local terms energy: -72.785501 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -180.991469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.991469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.991469 (E_RNA) where: Base-Base interactions energy: -117.231 where: short stacking energy: -44.476 Base-Backbone interact. energy: -0.309 local terms energy: -63.451959 where: bonds (distance) C4'-P energy: -8.781 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -14.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -116.651528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.651528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.651528 (E_RNA) where: Base-Base interactions energy: -56.476 where: short stacking energy: -38.873 Base-Backbone interact. energy: -0.576 local terms energy: -59.599489 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -7.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -99.006600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.006600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.006600 (E_RNA) where: Base-Base interactions energy: -41.031 where: short stacking energy: -28.849 Base-Backbone interact. energy: 1.184 local terms energy: -59.159258 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -3.736 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: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -101.723823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.723823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.723823 (E_RNA) where: Base-Base interactions energy: -42.868 where: short stacking energy: -42.868 Base-Backbone interact. energy: -1.442 local terms energy: -57.414013 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -5.962 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: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -82.904522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.904522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.904522 (E_RNA) where: Base-Base interactions energy: -31.837 where: short stacking energy: -24.557 Base-Backbone interact. energy: 0.160 local terms energy: -51.227687 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -4.664 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: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -84.062182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.062182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.062182 (E_RNA) where: Base-Base interactions energy: -33.118 where: short stacking energy: -24.546 Base-Backbone interact. energy: -0.039 local terms energy: -50.905099 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -10.096 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -200.540320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.540320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.540320 (E_RNA) where: Base-Base interactions energy: -124.091 where: short stacking energy: -58.342 Base-Backbone interact. energy: 0.120 local terms energy: -76.569504 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -12.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -203.179479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.179479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.179479 (E_RNA) where: Base-Base interactions energy: -137.956 where: short stacking energy: -60.914 Base-Backbone interact. energy: -0.025 local terms energy: -65.198407 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -11.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -223.305762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.305762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.305762 (E_RNA) where: Base-Base interactions energy: -145.585 where: short stacking energy: -64.918 Base-Backbone interact. energy: 0.626 local terms energy: -78.347120 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -215.016033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.016033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.016033 (E_RNA) where: Base-Base interactions energy: -150.652 where: short stacking energy: -55.131 Base-Backbone interact. energy: -1.218 local terms energy: -63.146160 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -11.439 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -179.966392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.966392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.966392 (E_RNA) where: Base-Base interactions energy: -111.570 where: short stacking energy: -44.563 Base-Backbone interact. energy: -0.162 local terms energy: -68.234082 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -8.663 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: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -95.940537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.940537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.940537 (E_RNA) where: Base-Base interactions energy: -35.296 where: short stacking energy: -27.750 Base-Backbone interact. energy: -0.060 local terms energy: -60.584204 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -117.072964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.072964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.072964 (E_RNA) where: Base-Base interactions energy: -60.206 where: short stacking energy: -30.085 Base-Backbone interact. energy: -0.495 local terms energy: -56.371491 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -99.264439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.264439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.264439 (E_RNA) where: Base-Base interactions energy: -41.242 where: short stacking energy: -35.891 Base-Backbone interact. energy: -0.923 local terms energy: -57.099434 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -3.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -79.554907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.554907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.554907 (E_RNA) where: Base-Base interactions energy: -29.649 where: short stacking energy: -29.740 Base-Backbone interact. energy: -0.162 local terms energy: -49.743642 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -11.931 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -4.652 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: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -84.353252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.353252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.353252 (E_RNA) where: Base-Base interactions energy: -33.072 where: short stacking energy: -13.926 Base-Backbone interact. energy: 1.243 local terms energy: -52.523924 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -3.189 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: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -211.806288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.806288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.806288 (E_RNA) where: Base-Base interactions energy: -134.083 where: short stacking energy: -63.783 Base-Backbone interact. energy: -0.003 local terms energy: -77.720342 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -20.205 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: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -200.235894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.235894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.235894 (E_RNA) where: Base-Base interactions energy: -125.871 where: short stacking energy: -57.427 Base-Backbone interact. energy: -1.006 local terms energy: -73.357990 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -14.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -214.916868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.916868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.916868 (E_RNA) where: Base-Base interactions energy: -143.722 where: short stacking energy: -69.266 Base-Backbone interact. energy: 0.116 local terms energy: -71.310634 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -11.978 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -16.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -215.684610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.684610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.684610 (E_RNA) where: Base-Base interactions energy: -146.888 where: short stacking energy: -56.206 Base-Backbone interact. energy: 0.386 local terms energy: -69.182771 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -14.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -181.924538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.924538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.924538 (E_RNA) where: Base-Base interactions energy: -118.533 where: short stacking energy: -55.983 Base-Backbone interact. energy: 1.361 local terms energy: -64.752017 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -98.175964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.175964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.175964 (E_RNA) where: Base-Base interactions energy: -35.375 where: short stacking energy: -32.743 Base-Backbone interact. energy: -0.120 local terms energy: -62.680753 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -5.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -115.074044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.074044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.074044 (E_RNA) where: Base-Base interactions energy: -52.398 where: short stacking energy: -41.020 Base-Backbone interact. energy: -0.171 local terms energy: -62.505018 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -11.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -93.123691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.123691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.123691 (E_RNA) where: Base-Base interactions energy: -40.099 where: short stacking energy: -38.045 Base-Backbone interact. energy: 0.355 local terms energy: -53.379255 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -10.256 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -8.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -85.181535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.181535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.181535 (E_RNA) where: Base-Base interactions energy: -37.616 where: short stacking energy: -31.448 Base-Backbone interact. energy: 0.213 local terms energy: -47.778138 where: bonds (distance) C4'-P energy: -11.124 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -8.787 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -84.880630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.880630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.880630 (E_RNA) where: Base-Base interactions energy: -31.664 where: short stacking energy: -27.571 Base-Backbone interact. energy: -0.050 local terms energy: -53.167405 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -206.502690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.502690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.502690 (E_RNA) where: Base-Base interactions energy: -128.746 where: short stacking energy: -66.118 Base-Backbone interact. energy: -1.773 local terms energy: -75.983054 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -17.308 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: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -206.867892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.867892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.867892 (E_RNA) where: Base-Base interactions energy: -128.712 where: short stacking energy: -60.781 Base-Backbone interact. energy: -0.199 local terms energy: -77.956335 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -203.589539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.589539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.589539 (E_RNA) where: Base-Base interactions energy: -130.503 where: short stacking energy: -62.108 Base-Backbone interact. energy: -0.059 local terms energy: -73.027293 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -16.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -221.050955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.050955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.050955 (E_RNA) where: Base-Base interactions energy: -147.030 where: short stacking energy: -64.786 Base-Backbone interact. energy: -1.332 local terms energy: -72.689192 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -18.226 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: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -180.190870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.190870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.190870 (E_RNA) where: Base-Base interactions energy: -112.528 where: short stacking energy: -50.364 Base-Backbone interact. energy: 0.348 local terms energy: -68.010563 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -11.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -105.759237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.759237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.759237 (E_RNA) where: Base-Base interactions energy: -50.724 where: short stacking energy: -33.696 Base-Backbone interact. energy: -0.357 local terms energy: -54.678383 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -8.775 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -5.085 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: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -98.245280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.245280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.245280 (E_RNA) where: Base-Base interactions energy: -42.287 where: short stacking energy: -40.639 Base-Backbone interact. energy: -0.181 local terms energy: -55.776832 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -11.053 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: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -95.153950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.153950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.153950 (E_RNA) where: Base-Base interactions energy: -43.321 where: short stacking energy: -39.717 Base-Backbone interact. energy: -0.001 local terms energy: -51.831936 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -92.292409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.292409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.292409 (E_RNA) where: Base-Base interactions energy: -47.596 where: short stacking energy: -22.849 Base-Backbone interact. energy: 0.475 local terms energy: -45.170925 where: bonds (distance) C4'-P energy: -9.729 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: 3.260 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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -137.319789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.319789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.319789 (E_RNA) where: Base-Base interactions energy: -74.325 where: short stacking energy: -39.758 Base-Backbone interact. energy: -0.282 local terms energy: -62.712756 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -214.435562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.435562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.435562 (E_RNA) where: Base-Base interactions energy: -132.932 where: short stacking energy: -62.114 Base-Backbone interact. energy: -0.025 local terms energy: -81.478084 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -18.310 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: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -194.051654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.051654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.051654 (E_RNA) where: Base-Base interactions energy: -117.139 where: short stacking energy: -61.205 Base-Backbone interact. energy: -0.107 local terms energy: -76.805515 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -16.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -229.387160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.387160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.387160 (E_RNA) where: Base-Base interactions energy: -161.601 where: short stacking energy: -58.191 Base-Backbone interact. energy: -0.109 local terms energy: -67.677285 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -15.516 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: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -190.295555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.295555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.295555 (E_RNA) where: Base-Base interactions energy: -117.651 where: short stacking energy: -55.523 Base-Backbone interact. energy: -0.029 local terms energy: -72.615153 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -188.280008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.280008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.280008 (E_RNA) where: Base-Base interactions energy: -113.669 where: short stacking energy: -50.533 Base-Backbone interact. energy: -0.075 local terms energy: -74.536353 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -18.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -104.531410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.531410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.531410 (E_RNA) where: Base-Base interactions energy: -47.879 where: short stacking energy: -46.230 Base-Backbone interact. energy: -0.001 local terms energy: -56.652017 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -100.488930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.488930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.488930 (E_RNA) where: Base-Base interactions energy: -42.776 where: short stacking energy: -39.163 Base-Backbone interact. energy: -0.041 local terms energy: -57.671623 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -8.057 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: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -89.258644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.258644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.258644 (E_RNA) where: Base-Base interactions energy: -41.937 where: short stacking energy: -32.812 Base-Backbone interact. energy: -0.656 local terms energy: -46.665538 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -6.582 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: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -125.374161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.374161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.374161 (E_RNA) where: Base-Base interactions energy: -74.985 where: short stacking energy: -45.346 Base-Backbone interact. energy: -0.102 local terms energy: -50.286836 where: bonds (distance) C4'-P energy: -7.010 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -2.930 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -86.760472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.760472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.760472 (E_RNA) where: Base-Base interactions energy: -34.315 where: short stacking energy: -31.808 Base-Backbone interact. energy: -0.013 local terms energy: -52.431717 where: bonds (distance) C4'-P energy: -7.271 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -10.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -208.613599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.613599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.613599 (E_RNA) where: Base-Base interactions energy: -132.113 where: short stacking energy: -69.252 Base-Backbone interact. energy: -0.016 local terms energy: -76.484834 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -233.249628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.249628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.249628 (E_RNA) where: Base-Base interactions energy: -154.765 where: short stacking energy: -67.301 Base-Backbone interact. energy: -0.054 local terms energy: -78.430530 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -19.173 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: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -206.334144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.334144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.334144 (E_RNA) where: Base-Base interactions energy: -128.353 where: short stacking energy: -71.267 Base-Backbone interact. energy: -0.916 local terms energy: -77.064974 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -200.887629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.887629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.887629 (E_RNA) where: Base-Base interactions energy: -130.879 where: short stacking energy: -55.273 Base-Backbone interact. energy: -0.130 local terms energy: -69.879005 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -201.098972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.098972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.098972 (E_RNA) where: Base-Base interactions energy: -135.300 where: short stacking energy: -53.783 Base-Backbone interact. energy: -1.984 local terms energy: -63.814182 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: -16.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -108.051495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.051495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.051495 (E_RNA) where: Base-Base interactions energy: -48.827 where: short stacking energy: -43.557 Base-Backbone interact. energy: 0.244 local terms energy: -59.468218 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -95.028488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.028488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.028488 (E_RNA) where: Base-Base interactions energy: -38.036 where: short stacking energy: -30.864 Base-Backbone interact. energy: -0.247 local terms energy: -56.745515 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -3.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -107.785848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.785848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.785848 (E_RNA) where: Base-Base interactions energy: -47.713 where: short stacking energy: -37.947 Base-Backbone interact. energy: -0.132 local terms energy: -59.941548 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -3.169 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: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -92.151556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.151556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.151556 (E_RNA) where: Base-Base interactions energy: -50.128 where: short stacking energy: -27.891 Base-Backbone interact. energy: 0.323 local terms energy: -42.347049 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -2.835 tors. eta vs tors. theta energy: -0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -90.028672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.028672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.028672 (E_RNA) where: Base-Base interactions energy: -39.003 where: short stacking energy: -38.573 Base-Backbone interact. energy: -0.477 local terms energy: -50.548042 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -4.835 tors. eta vs tors. theta energy: -8.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -237.847113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.847113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.847113 (E_RNA) where: Base-Base interactions energy: -159.100 where: short stacking energy: -67.172 Base-Backbone interact. energy: -0.755 local terms energy: -77.992354 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -10.150 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: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -217.346292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.346292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.346292 (E_RNA) where: Base-Base interactions energy: -137.337 where: short stacking energy: -68.841 Base-Backbone interact. energy: -0.109 local terms energy: -79.899972 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -20.115 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: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -197.255817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.255817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.255817 (E_RNA) where: Base-Base interactions energy: -125.856 where: short stacking energy: -55.036 Base-Backbone interact. energy: -0.003 local terms energy: -71.396434 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -186.994790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.994790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.994790 (E_RNA) where: Base-Base interactions energy: -129.777 where: short stacking energy: -52.765 Base-Backbone interact. energy: -0.186 local terms energy: -57.031865 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -0.719 tors. eta vs tors. theta energy: -13.977 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: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -199.997211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.997211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.997211 (E_RNA) where: Base-Base interactions energy: -126.857 where: short stacking energy: -52.229 Base-Backbone interact. energy: -0.644 local terms energy: -72.496067 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -15.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -96.805665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.805665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.805665 (E_RNA) where: Base-Base interactions energy: -30.993 where: short stacking energy: -30.388 Base-Backbone interact. energy: 0.000 local terms energy: -65.813470 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -131.490232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.490232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.490232 (E_RNA) where: Base-Base interactions energy: -75.565 where: short stacking energy: -32.338 Base-Backbone interact. energy: 0.599 local terms energy: -56.525096 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -3.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -84.002945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.002945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.002945 (E_RNA) where: Base-Base interactions energy: -29.710 where: short stacking energy: -26.609 Base-Backbone interact. energy: -0.060 local terms energy: -54.232941 where: bonds (distance) C4'-P energy: -6.928 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -77.658565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.658565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.658565 (E_RNA) where: Base-Base interactions energy: -24.407 where: short stacking energy: -18.814 Base-Backbone interact. energy: -0.014 local terms energy: -53.237906 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: 2.171 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: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -81.983751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.983751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.983751 (E_RNA) where: Base-Base interactions energy: -48.332 where: short stacking energy: -18.703 Base-Backbone interact. energy: -0.359 local terms energy: -33.293071 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -5.638 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: 5.932 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: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -239.926888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.926888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.926888 (E_RNA) where: Base-Base interactions energy: -162.960 where: short stacking energy: -63.847 Base-Backbone interact. energy: -0.069 local terms energy: -76.897500 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -19.958 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: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -206.301730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.301730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.301730 (E_RNA) where: Base-Base interactions energy: -140.444 where: short stacking energy: -59.706 Base-Backbone interact. energy: -0.017 local terms energy: -65.840826 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -10.125 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -17.713 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: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -206.888400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.888400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.888400 (E_RNA) where: Base-Base interactions energy: -131.616 where: short stacking energy: -75.154 Base-Backbone interact. energy: -0.210 local terms energy: -75.063064 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -199.567276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.567276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.567276 (E_RNA) where: Base-Base interactions energy: -131.493 where: short stacking energy: -49.391 Base-Backbone interact. energy: 0.031 local terms energy: -68.105138 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -189.892321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.892321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.892321 (E_RNA) where: Base-Base interactions energy: -114.777 where: short stacking energy: -55.354 Base-Backbone interact. energy: -0.878 local terms energy: -74.236719 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -11.678 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: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -139.252936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.252936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.252936 (E_RNA) where: Base-Base interactions energy: -80.722 where: short stacking energy: -45.636 Base-Backbone interact. energy: -0.256 local terms energy: -58.275240 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -119.902912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.902912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.902912 (E_RNA) where: Base-Base interactions energy: -67.013 where: short stacking energy: -35.650 Base-Backbone interact. energy: -0.028 local terms energy: -52.861964 where: bonds (distance) C4'-P energy: -8.061 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -5.663 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: 151 Temperature: 1.250000 Total energy: -93.915053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.915053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.915053 (E_RNA) where: Base-Base interactions energy: -49.462 where: short stacking energy: -33.617 Base-Backbone interact. energy: -0.287 local terms energy: -44.165505 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -11.568 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -0.249 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: 151 Temperature: 1.300000 Total energy: -82.978058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.978058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.978058 (E_RNA) where: Base-Base interactions energy: -30.353 where: short stacking energy: -20.634 Base-Backbone interact. energy: -0.261 local terms energy: -52.363927 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -80.770803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.770803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.770803 (E_RNA) where: Base-Base interactions energy: -35.700 where: short stacking energy: -31.576 Base-Backbone interact. energy: -0.326 local terms energy: -44.744696 where: bonds (distance) C4'-P energy: -8.497 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -4.221 tors. eta vs tors. theta energy: -2.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -238.422250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.422250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.422250 (E_RNA) where: Base-Base interactions energy: -155.942 where: short stacking energy: -67.439 Base-Backbone interact. energy: -0.120 local terms energy: -82.360597 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -205.612459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.612459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.612459 (E_RNA) where: Base-Base interactions energy: -134.110 where: short stacking energy: -55.988 Base-Backbone interact. energy: -0.398 local terms energy: -71.105106 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -15.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -206.119331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.119331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.119331 (E_RNA) where: Base-Base interactions energy: -132.548 where: short stacking energy: -52.313 Base-Backbone interact. energy: -0.333 local terms energy: -73.237647 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -14.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -203.296314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.296314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.296314 (E_RNA) where: Base-Base interactions energy: -140.478 where: short stacking energy: -52.140 Base-Backbone interact. energy: -0.195 local terms energy: -62.622853 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -189.609273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.609273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.609273 (E_RNA) where: Base-Base interactions energy: -117.728 where: short stacking energy: -52.478 Base-Backbone interact. energy: 0.337 local terms energy: -72.218669 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -11.825 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: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -133.243440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.243440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.243440 (E_RNA) where: Base-Base interactions energy: -76.812 where: short stacking energy: -37.589 Base-Backbone interact. energy: -0.245 local terms energy: -56.186293 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -3.547 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -104.036066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.036066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.036066 (E_RNA) where: Base-Base interactions energy: -48.044 where: short stacking energy: -37.480 Base-Backbone interact. energy: -1.401 local terms energy: -54.591786 where: bonds (distance) C4'-P energy: -7.871 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -8.279 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -8.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -114.534578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.534578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.534578 (E_RNA) where: Base-Base interactions energy: -66.610 where: short stacking energy: -40.749 Base-Backbone interact. energy: -1.044 local terms energy: -46.880628 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: 0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -88.121316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.121316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.121316 (E_RNA) where: Base-Base interactions energy: -39.350 where: short stacking energy: -16.827 Base-Backbone interact. energy: -0.804 local terms energy: -47.967367 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -2.752 tors. eta vs tors. theta energy: 1.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -84.485627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.485627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.485627 (E_RNA) where: Base-Base interactions energy: -22.346 where: short stacking energy: -19.972 Base-Backbone interact. energy: 0.065 local terms energy: -62.204448 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -7.612 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: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -230.311357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.311357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.311357 (E_RNA) where: Base-Base interactions energy: -157.969 where: short stacking energy: -53.897 Base-Backbone interact. energy: -0.634 local terms energy: -71.709042 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -15.260 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: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -208.843729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.843729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.843729 (E_RNA) where: Base-Base interactions energy: -138.468 where: short stacking energy: -51.306 Base-Backbone interact. energy: -0.343 local terms energy: -70.032583 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -12.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -197.815635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.815635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.815635 (E_RNA) where: Base-Base interactions energy: -128.513 where: short stacking energy: -54.122 Base-Backbone interact. energy: -0.564 local terms energy: -68.739079 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -12.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -185.264268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.264268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.264268 (E_RNA) where: Base-Base interactions energy: -117.356 where: short stacking energy: -50.504 Base-Backbone interact. energy: -0.661 local terms energy: -67.247302 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -8.890 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: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -199.989722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.989722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.989722 (E_RNA) where: Base-Base interactions energy: -128.597 where: short stacking energy: -62.845 Base-Backbone interact. energy: -0.109 local terms energy: -71.283992 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -16.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -134.316148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.316148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.316148 (E_RNA) where: Base-Base interactions energy: -75.863 where: short stacking energy: -39.286 Base-Backbone interact. energy: -0.529 local terms energy: -57.923522 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -3.274 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: 153 Temperature: 1.200000 Total energy: -99.763658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.763658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.763658 (E_RNA) where: Base-Base interactions energy: -47.384 where: short stacking energy: -46.990 Base-Backbone interact. energy: -0.115 local terms energy: -52.264404 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -0.581 tors. eta vs tors. theta energy: -11.694 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: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -100.568955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.568955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.568955 (E_RNA) where: Base-Base interactions energy: -48.763 where: short stacking energy: -31.318 Base-Backbone interact. energy: 1.229 local terms energy: -53.034256 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -5.479 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -100.370528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.370528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.370528 (E_RNA) where: Base-Base interactions energy: -46.649 where: short stacking energy: -29.632 Base-Backbone interact. energy: -0.082 local terms energy: -53.639503 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -2.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -77.826142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.826142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.826142 (E_RNA) where: Base-Base interactions energy: -27.988 where: short stacking energy: -24.620 Base-Backbone interact. energy: 0.769 local terms energy: -50.607112 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -11.714 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -6.583 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: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -235.466192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.466192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.466192 (E_RNA) where: Base-Base interactions energy: -159.212 where: short stacking energy: -62.189 Base-Backbone interact. energy: -0.109 local terms energy: -76.145205 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -206.169476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.169476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.169476 (E_RNA) where: Base-Base interactions energy: -130.432 where: short stacking energy: -66.941 Base-Backbone interact. energy: -0.623 local terms energy: -75.114761 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -192.022755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.022755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.022755 (E_RNA) where: Base-Base interactions energy: -124.023 where: short stacking energy: -56.957 Base-Backbone interact. energy: -0.429 local terms energy: -67.571164 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -9.046 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -197.495431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.495431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.495431 (E_RNA) where: Base-Base interactions energy: -128.509 where: short stacking energy: -55.956 Base-Backbone interact. energy: -0.659 local terms energy: -68.327712 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -19.374 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: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -190.219609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.219609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.219609 (E_RNA) where: Base-Base interactions energy: -122.560 where: short stacking energy: -60.773 Base-Backbone interact. energy: -0.215 local terms energy: -67.443994 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -13.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -115.256501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.256501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.256501 (E_RNA) where: Base-Base interactions energy: -56.472 where: short stacking energy: -30.380 Base-Backbone interact. energy: -0.254 local terms energy: -58.530544 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -91.946450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.946450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.946450 (E_RNA) where: Base-Base interactions energy: -31.184 where: short stacking energy: -30.799 Base-Backbone interact. energy: 1.074 local terms energy: -61.836238 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -96.088339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.088339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.088339 (E_RNA) where: Base-Base interactions energy: -53.188 where: short stacking energy: -29.709 Base-Backbone interact. energy: -0.174 local terms energy: -42.727272 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -11.318 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -4.078 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -81.238745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.238745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.238745 (E_RNA) where: Base-Base interactions energy: -39.763 where: short stacking energy: -39.760 Base-Backbone interact. energy: -0.128 local terms energy: -41.347102 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -9.717 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -5.521 tors. eta vs tors. theta energy: -2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -86.779238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.779238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.779238 (E_RNA) where: Base-Base interactions energy: -42.716 where: short stacking energy: -40.127 Base-Backbone interact. energy: -0.117 local terms energy: -43.946244 where: bonds (distance) C4'-P energy: -4.066 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -5.540 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -231.425067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.425067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.425067 (E_RNA) where: Base-Base interactions energy: -155.329 where: short stacking energy: -60.786 Base-Backbone interact. energy: -0.110 local terms energy: -75.986802 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -17.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -196.847557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.847557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.847557 (E_RNA) where: Base-Base interactions energy: -128.639 where: short stacking energy: -58.217 Base-Backbone interact. energy: -0.081 local terms energy: -68.127909 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -17.940 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: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -198.960962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.960962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.960962 (E_RNA) where: Base-Base interactions energy: -126.382 where: short stacking energy: -58.977 Base-Backbone interact. energy: -0.207 local terms energy: -72.371906 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -16.071 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: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -204.885176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.885176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.885176 (E_RNA) where: Base-Base interactions energy: -128.683 where: short stacking energy: -61.125 Base-Backbone interact. energy: -1.049 local terms energy: -75.153034 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -184.593927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.593927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.593927 (E_RNA) where: Base-Base interactions energy: -125.888 where: short stacking energy: -58.184 Base-Backbone interact. energy: -0.225 local terms energy: -58.480893 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -11.484 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -1.688 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -93.252128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.252128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.252128 (E_RNA) where: Base-Base interactions energy: -39.334 where: short stacking energy: -38.574 Base-Backbone interact. energy: -0.132 local terms energy: -53.785495 where: bonds (distance) C4'-P energy: -10.212 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -2.226 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: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -100.187119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.187119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.187119 (E_RNA) where: Base-Base interactions energy: -42.633 where: short stacking energy: -42.633 Base-Backbone interact. energy: -0.114 local terms energy: -57.440214 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -12.065 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: 155 Temperature: 1.250000 Total energy: -102.326501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.326501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.326501 (E_RNA) where: Base-Base interactions energy: -51.185 where: short stacking energy: -25.931 Base-Backbone interact. energy: -0.841 local terms energy: -50.301029 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -108.813444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.813444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.813444 (E_RNA) where: Base-Base interactions energy: -51.713 where: short stacking energy: -31.172 Base-Backbone interact. energy: -0.038 local terms energy: -57.061909 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -79.249739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.249739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.249739 (E_RNA) where: Base-Base interactions energy: -28.923 where: short stacking energy: -28.923 Base-Backbone interact. energy: -0.075 local terms energy: -50.251370 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -11.737 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -4.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -233.599051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.599051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.599051 (E_RNA) where: Base-Base interactions energy: -169.822 where: short stacking energy: -63.463 Base-Backbone interact. energy: -0.127 local terms energy: -63.649594 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -14.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -199.897378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.897378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.897378 (E_RNA) where: Base-Base interactions energy: -124.988 where: short stacking energy: -58.722 Base-Backbone interact. energy: -0.040 local terms energy: -74.869634 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -223.348810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.348810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.348810 (E_RNA) where: Base-Base interactions energy: -145.943 where: short stacking energy: -59.406 Base-Backbone interact. energy: -2.586 local terms energy: -74.819678 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -18.112 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: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -195.740619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.740619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.740619 (E_RNA) where: Base-Base interactions energy: -129.125 where: short stacking energy: -61.345 Base-Backbone interact. energy: -0.775 local terms energy: -65.840618 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -173.891661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.891661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.891661 (E_RNA) where: Base-Base interactions energy: -108.782 where: short stacking energy: -43.747 Base-Backbone interact. energy: -0.165 local terms energy: -64.944726 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -105.676232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.676232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.676232 (E_RNA) where: Base-Base interactions energy: -52.954 where: short stacking energy: -43.745 Base-Backbone interact. energy: -0.015 local terms energy: -52.707057 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -8.530 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -7.368 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: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -106.001851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.001851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.001851 (E_RNA) where: Base-Base interactions energy: -53.524 where: short stacking energy: -39.823 Base-Backbone interact. energy: -0.876 local terms energy: -51.601868 where: bonds (distance) C4'-P energy: -5.841 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -87.700650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.700650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.700650 (E_RNA) where: Base-Base interactions energy: -27.068 where: short stacking energy: -27.068 Base-Backbone interact. energy: -0.004 local terms energy: -60.628584 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -80.724427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.724427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.724427 (E_RNA) where: Base-Base interactions energy: -30.258 where: short stacking energy: -24.053 Base-Backbone interact. energy: 0.203 local terms energy: -50.669011 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -5.718 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: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -81.813729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.813729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.813729 (E_RNA) where: Base-Base interactions energy: -35.232 where: short stacking energy: -15.431 Base-Backbone interact. energy: -0.364 local terms energy: -46.218496 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -9.033 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: -3.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -235.942280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.942280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.942280 (E_RNA) where: Base-Base interactions energy: -160.966 where: short stacking energy: -68.651 Base-Backbone interact. energy: -0.132 local terms energy: -74.844915 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -16.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -227.848134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.848134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.848134 (E_RNA) where: Base-Base interactions energy: -144.387 where: short stacking energy: -61.250 Base-Backbone interact. energy: -0.497 local terms energy: -82.963690 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -20.945 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: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -197.747889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.747889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.747889 (E_RNA) where: Base-Base interactions energy: -122.410 where: short stacking energy: -75.471 Base-Backbone interact. energy: -0.000 local terms energy: -75.337015 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -20.743 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: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -187.074548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.074548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.074548 (E_RNA) where: Base-Base interactions energy: -122.148 where: short stacking energy: -66.767 Base-Backbone interact. energy: -0.131 local terms energy: -64.795528 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -15.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -179.359480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.359480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.359480 (E_RNA) where: Base-Base interactions energy: -110.145 where: short stacking energy: -57.804 Base-Backbone interact. energy: -1.245 local terms energy: -67.969873 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -10.831 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -16.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -99.215912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.215912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.215912 (E_RNA) where: Base-Base interactions energy: -43.795 where: short stacking energy: -22.207 Base-Backbone interact. energy: -0.087 local terms energy: -55.333891 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -1.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -93.313621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.313621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.313621 (E_RNA) where: Base-Base interactions energy: -37.428 where: short stacking energy: -29.539 Base-Backbone interact. energy: -0.120 local terms energy: -55.765942 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -88.903652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.903652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.903652 (E_RNA) where: Base-Base interactions energy: -35.832 where: short stacking energy: -24.007 Base-Backbone interact. energy: -0.090 local terms energy: -52.981400 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: 3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -80.659172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.659172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.659172 (E_RNA) where: Base-Base interactions energy: -35.206 where: short stacking energy: -18.591 Base-Backbone interact. energy: -0.554 local terms energy: -44.898626 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -11.031 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -3.511 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: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -84.767555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.767555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.767555 (E_RNA) where: Base-Base interactions energy: -32.064 where: short stacking energy: -30.337 Base-Backbone interact. energy: -0.953 local terms energy: -51.750756 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -10.467 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -219.290874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.290874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.290874 (E_RNA) where: Base-Base interactions energy: -149.588 where: short stacking energy: -53.206 Base-Backbone interact. energy: -1.099 local terms energy: -68.603739 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -235.517294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.517294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.517294 (E_RNA) where: Base-Base interactions energy: -160.972 where: short stacking energy: -53.585 Base-Backbone interact. energy: 0.030 local terms energy: -74.574935 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -16.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -188.866368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.866368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.866368 (E_RNA) where: Base-Base interactions energy: -120.347 where: short stacking energy: -54.753 Base-Backbone interact. energy: -0.029 local terms energy: -68.489469 where: bonds (distance) C4'-P energy: -9.371 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -13.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -193.336932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.336932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.336932 (E_RNA) where: Base-Base interactions energy: -118.754 where: short stacking energy: -64.837 Base-Backbone interact. energy: -0.491 local terms energy: -74.092802 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -130.631642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.631642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.631642 (E_RNA) where: Base-Base interactions energy: -71.526 where: short stacking energy: -52.989 Base-Backbone interact. energy: -0.158 local terms energy: -58.947881 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -9.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -147.665270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.665270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.665270 (E_RNA) where: Base-Base interactions energy: -89.790 where: short stacking energy: -52.210 Base-Backbone interact. energy: -0.074 local terms energy: -57.800730 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -10.050 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -11.871 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: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -108.224567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.224567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.224567 (E_RNA) where: Base-Base interactions energy: -48.099 where: short stacking energy: -47.734 Base-Backbone interact. energy: -0.147 local terms energy: -59.978817 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -10.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -92.087133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.087133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.087133 (E_RNA) where: Base-Base interactions energy: -43.968 where: short stacking energy: -30.543 Base-Backbone interact. energy: -0.168 local terms energy: -47.951011 where: bonds (distance) C4'-P energy: -8.965 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -2.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -85.464259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.464259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.464259 (E_RNA) where: Base-Base interactions energy: -32.062 where: short stacking energy: -22.103 Base-Backbone interact. energy: -0.171 local terms energy: -53.230879 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -75.130649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.130649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.130649 (E_RNA) where: Base-Base interactions energy: -22.725 where: short stacking energy: -22.725 Base-Backbone interact. energy: -0.581 local terms energy: -51.824780 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -225.872103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.872103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.872103 (E_RNA) where: Base-Base interactions energy: -154.646 where: short stacking energy: -60.784 Base-Backbone interact. energy: -0.298 local terms energy: -70.928016 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -17.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -228.856749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.856749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.856749 (E_RNA) where: Base-Base interactions energy: -151.695 where: short stacking energy: -55.865 Base-Backbone interact. energy: -0.127 local terms energy: -77.035032 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -16.526 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: 159 Temperature: 1.000000 Total energy: -197.471752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.471752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.471752 (E_RNA) where: Base-Base interactions energy: -124.464 where: short stacking energy: -64.356 Base-Backbone interact. energy: -0.083 local terms energy: -72.924451 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -14.890 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: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -192.976157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.976157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.976157 (E_RNA) where: Base-Base interactions energy: -122.407 where: short stacking energy: -57.995 Base-Backbone interact. energy: -0.015 local terms energy: -70.554730 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -16.635 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: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -133.666394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.666394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.666394 (E_RNA) where: Base-Base interactions energy: -77.481 where: short stacking energy: -37.402 Base-Backbone interact. energy: -0.121 local terms energy: -56.064291 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -5.325 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: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -157.363226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.363226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.363226 (E_RNA) where: Base-Base interactions energy: -103.622 where: short stacking energy: -49.362 Base-Backbone interact. energy: -0.104 local terms energy: -53.637114 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -8.635 flat angles P-C4'-P energy: -2.755 tors. eta vs tors. theta energy: -13.055 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: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -92.899930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.899930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.899930 (E_RNA) where: Base-Base interactions energy: -32.554 where: short stacking energy: -32.554 Base-Backbone interact. energy: -0.398 local terms energy: -59.947725 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -91.086149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.086149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.086149 (E_RNA) where: Base-Base interactions energy: -35.594 where: short stacking energy: -22.342 Base-Backbone interact. energy: -0.290 local terms energy: -55.202092 where: bonds (distance) C4'-P energy: -8.571 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -4.986 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: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -77.967494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.967494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.967494 (E_RNA) where: Base-Base interactions energy: -25.352 where: short stacking energy: -25.276 Base-Backbone interact. energy: -0.220 local terms energy: -52.395681 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -3.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -84.267908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.267908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.267908 (E_RNA) where: Base-Base interactions energy: -25.304 where: short stacking energy: -13.409 Base-Backbone interact. energy: -0.387 local terms energy: -58.576713 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -235.487800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.487800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.487800 (E_RNA) where: Base-Base interactions energy: -161.187 where: short stacking energy: -65.781 Base-Backbone interact. energy: -0.195 local terms energy: -74.105811 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -16.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -221.569018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.569018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.569018 (E_RNA) where: Base-Base interactions energy: -149.855 where: short stacking energy: -63.993 Base-Backbone interact. energy: -0.226 local terms energy: -71.488055 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -3.330 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -190.062677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.062677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.062677 (E_RNA) where: Base-Base interactions energy: -120.940 where: short stacking energy: -50.746 Base-Backbone interact. energy: -0.757 local terms energy: -68.366084 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -11.128 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -15.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -185.759032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.759032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.759032 (E_RNA) where: Base-Base interactions energy: -118.347 where: short stacking energy: -56.121 Base-Backbone interact. energy: -0.105 local terms energy: -67.307031 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -13.653 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: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -178.935069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.935069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.935069 (E_RNA) where: Base-Base interactions energy: -125.475 where: short stacking energy: -43.360 Base-Backbone interact. energy: 0.341 local terms energy: -53.800754 where: bonds (distance) C4'-P energy: -10.780 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -9.572 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -128.116203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.116203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.116203 (E_RNA) where: Base-Base interactions energy: -73.144 where: short stacking energy: -34.272 Base-Backbone interact. energy: 1.579 local terms energy: -56.551186 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -6.632 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: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -105.486504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.486504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.486504 (E_RNA) where: Base-Base interactions energy: -43.325 where: short stacking energy: -40.656 Base-Backbone interact. energy: 0.165 local terms energy: -62.326286 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -88.653257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.653257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.653257 (E_RNA) where: Base-Base interactions energy: -38.342 where: short stacking energy: -29.993 Base-Backbone interact. energy: -0.236 local terms energy: -50.075021 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -5.042 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -83.115364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.115364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.115364 (E_RNA) where: Base-Base interactions energy: -39.065 where: short stacking energy: -37.888 Base-Backbone interact. energy: -0.187 local terms energy: -43.863767 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -9.429 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -4.125 tors. eta vs tors. theta energy: -4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -96.469736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.469736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.469736 (E_RNA) where: Base-Base interactions energy: -50.170 where: short stacking energy: -31.396 Base-Backbone interact. energy: -0.074 local terms energy: -46.225460 where: bonds (distance) C4'-P energy: -10.490 bonds (distance) P-C4' energy: -11.267 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -5.032 tors. eta vs tors. theta energy: -3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -242.983195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.983195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.983195 (E_RNA) where: Base-Base interactions energy: -158.436 where: short stacking energy: -61.366 Base-Backbone interact. energy: -0.210 local terms energy: -84.338079 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -225.224935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.224935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.224935 (E_RNA) where: Base-Base interactions energy: -152.618 where: short stacking energy: -54.258 Base-Backbone interact. energy: 0.001 local terms energy: -72.608557 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -198.125463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.125463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.125463 (E_RNA) where: Base-Base interactions energy: -123.784 where: short stacking energy: -64.417 Base-Backbone interact. energy: -0.065 local terms energy: -74.276973 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -205.992549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.992549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.992549 (E_RNA) where: Base-Base interactions energy: -129.446 where: short stacking energy: -64.635 Base-Backbone interact. energy: -0.452 local terms energy: -76.093862 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -188.548921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.548921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.548921 (E_RNA) where: Base-Base interactions energy: -115.192 where: short stacking energy: -51.330 Base-Backbone interact. energy: -0.002 local terms energy: -73.355276 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -13.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -109.975340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.975340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.975340 (E_RNA) where: Base-Base interactions energy: -44.239 where: short stacking energy: -44.239 Base-Backbone interact. energy: -0.098 local terms energy: -65.638038 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -4.626 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -165.047146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.047146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.047146 (E_RNA) where: Base-Base interactions energy: -100.433 where: short stacking energy: -38.283 Base-Backbone interact. energy: -0.080 local terms energy: -64.533602 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -5.314 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: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -83.873771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.873771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.873771 (E_RNA) where: Base-Base interactions energy: -32.269 where: short stacking energy: -18.342 Base-Backbone interact. energy: -0.469 local terms energy: -51.135469 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: 1.261 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: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -95.167737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.167737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.167737 (E_RNA) where: Base-Base interactions energy: -40.202 where: short stacking energy: -32.750 Base-Backbone interact. energy: -0.120 local terms energy: -54.845594 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: 0.817 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: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -77.792162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.792162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.792162 (E_RNA) where: Base-Base interactions energy: -33.487 where: short stacking energy: -26.937 Base-Backbone interact. energy: 1.071 local terms energy: -45.376741 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -11.399 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: 0.759 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: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -242.769057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.769057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.769057 (E_RNA) where: Base-Base interactions energy: -166.090 where: short stacking energy: -61.143 Base-Backbone interact. energy: -0.150 local terms energy: -76.529969 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -9.468 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: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -221.056988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.056988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.056988 (E_RNA) where: Base-Base interactions energy: -145.861 where: short stacking energy: -70.984 Base-Backbone interact. energy: -0.773 local terms energy: -74.423084 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -21.984 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: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -211.443056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.443056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.443056 (E_RNA) where: Base-Base interactions energy: -150.635 where: short stacking energy: -63.045 Base-Backbone interact. energy: -1.154 local terms energy: -59.653495 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -9.224 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -1.672 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -193.306500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.306500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.306500 (E_RNA) where: Base-Base interactions energy: -117.865 where: short stacking energy: -57.990 Base-Backbone interact. energy: -1.227 local terms energy: -74.214600 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -182.175852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.175852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.175852 (E_RNA) where: Base-Base interactions energy: -117.042 where: short stacking energy: -53.827 Base-Backbone interact. energy: -0.106 local terms energy: -65.027954 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -16.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -112.380668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.380668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.380668 (E_RNA) where: Base-Base interactions energy: -58.726 where: short stacking energy: -35.423 Base-Backbone interact. energy: -0.112 local terms energy: -53.543028 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -8.684 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: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -173.914121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.914121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.914121 (E_RNA) where: Base-Base interactions energy: -114.535 where: short stacking energy: -54.128 Base-Backbone interact. energy: -0.015 local terms energy: -59.364230 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: -12.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -91.513123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.513123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.513123 (E_RNA) where: Base-Base interactions energy: -40.692 where: short stacking energy: -40.692 Base-Backbone interact. energy: -0.105 local terms energy: -50.715604 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -4.679 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: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -88.377713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.377713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.377713 (E_RNA) where: Base-Base interactions energy: -38.223 where: short stacking energy: -26.243 Base-Backbone interact. energy: -0.141 local terms energy: -50.013184 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: 1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -84.567826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.567826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.567826 (E_RNA) where: Base-Base interactions energy: -36.316 where: short stacking energy: -36.392 Base-Backbone interact. energy: -1.566 local terms energy: -46.686371 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -8.428 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -8.012 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: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -238.265378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.265378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.265378 (E_RNA) where: Base-Base interactions energy: -158.596 where: short stacking energy: -59.168 Base-Backbone interact. energy: -0.432 local terms energy: -79.238252 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -214.856942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.856942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.856942 (E_RNA) where: Base-Base interactions energy: -136.470 where: short stacking energy: -62.469 Base-Backbone interact. energy: -0.036 local terms energy: -78.350961 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -17.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -221.600944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.600944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.600944 (E_RNA) where: Base-Base interactions energy: -146.629 where: short stacking energy: -60.621 Base-Backbone interact. energy: -0.338 local terms energy: -74.633880 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -13.787 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: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -195.370950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.370950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.370950 (E_RNA) where: Base-Base interactions energy: -120.617 where: short stacking energy: -61.885 Base-Backbone interact. energy: -0.000 local terms energy: -74.753700 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -195.468088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.468088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.468088 (E_RNA) where: Base-Base interactions energy: -127.286 where: short stacking energy: -66.312 Base-Backbone interact. energy: -0.004 local terms energy: -68.177565 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -173.095875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.095875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.095875 (E_RNA) where: Base-Base interactions energy: -100.901 where: short stacking energy: -48.194 Base-Backbone interact. energy: -0.621 local terms energy: -71.573454 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -98.412517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.412517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.412517 (E_RNA) where: Base-Base interactions energy: -42.852 where: short stacking energy: -43.254 Base-Backbone interact. energy: -0.389 local terms energy: -55.171510 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -9.906 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -5.328 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: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -89.072457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.072457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.072457 (E_RNA) where: Base-Base interactions energy: -30.383 where: short stacking energy: -24.513 Base-Backbone interact. energy: -0.640 local terms energy: -58.048768 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -94.168034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.168034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.168034 (E_RNA) where: Base-Base interactions energy: -38.981 where: short stacking energy: -33.572 Base-Backbone interact. energy: -0.064 local terms energy: -55.123663 where: bonds (distance) C4'-P energy: -9.675 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -83.191873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.191873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.191873 (E_RNA) where: Base-Base interactions energy: -28.541 where: short stacking energy: -28.541 Base-Backbone interact. energy: -0.045 local terms energy: -54.605760 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -9.594 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: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -241.893341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.893341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.893341 (E_RNA) where: Base-Base interactions energy: -162.246 where: short stacking energy: -65.712 Base-Backbone interact. energy: -0.134 local terms energy: -79.512993 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -19.649 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: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -213.989400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.989400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.989400 (E_RNA) where: Base-Base interactions energy: -145.133 where: short stacking energy: -55.194 Base-Backbone interact. energy: -1.090 local terms energy: -67.766995 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -9.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -197.245179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.245179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.245179 (E_RNA) where: Base-Base interactions energy: -132.687 where: short stacking energy: -67.114 Base-Backbone interact. energy: -0.001 local terms energy: -64.556522 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -11.578 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -217.310301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.310301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.310301 (E_RNA) where: Base-Base interactions energy: -153.436 where: short stacking energy: -53.966 Base-Backbone interact. energy: -0.281 local terms energy: -63.593245 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -188.424855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.424855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.424855 (E_RNA) where: Base-Base interactions energy: -106.097 where: short stacking energy: -54.338 Base-Backbone interact. energy: -0.000 local terms energy: -82.327849 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -159.520808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.520808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.520808 (E_RNA) where: Base-Base interactions energy: -94.577 where: short stacking energy: -42.891 Base-Backbone interact. energy: -0.323 local terms energy: -64.621336 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -4.923 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: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -102.322336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.322336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.322336 (E_RNA) where: Base-Base interactions energy: -47.526 where: short stacking energy: -26.932 Base-Backbone interact. energy: -0.300 local terms energy: -54.497060 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -5.161 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: 164 Temperature: 1.250000 Total energy: -91.813732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.813732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.813732 (E_RNA) where: Base-Base interactions energy: -39.216 where: short stacking energy: -34.284 Base-Backbone interact. energy: -0.024 local terms energy: -52.574401 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -7.419 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: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -99.146097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.146097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.146097 (E_RNA) where: Base-Base interactions energy: -49.817 where: short stacking energy: -30.626 Base-Backbone interact. energy: -0.784 local terms energy: -48.544399 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -10.573 flat angles P-C4'-P energy: -4.480 tors. eta vs tors. theta energy: -2.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -99.322110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.322110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.322110 (E_RNA) where: Base-Base interactions energy: -33.679 where: short stacking energy: -33.679 Base-Backbone interact. energy: -0.031 local terms energy: -65.611972 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -10.201 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -11.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -242.378435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.378435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.378435 (E_RNA) where: Base-Base interactions energy: -165.855 where: short stacking energy: -69.466 Base-Backbone interact. energy: -0.114 local terms energy: -76.408967 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -17.955 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: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -198.491500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.491500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.491500 (E_RNA) where: Base-Base interactions energy: -129.654 where: short stacking energy: -54.261 Base-Backbone interact. energy: -0.103 local terms energy: -68.734060 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -15.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -196.907696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.907696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.907696 (E_RNA) where: Base-Base interactions energy: -123.043 where: short stacking energy: -52.150 Base-Backbone interact. energy: -1.252 local terms energy: -72.613180 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -13.955 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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -190.131635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.131635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.131635 (E_RNA) where: Base-Base interactions energy: -127.211 where: short stacking energy: -64.648 Base-Backbone interact. energy: -0.003 local terms energy: -62.918437 where: bonds (distance) C4'-P energy: -10.199 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -15.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -204.701272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.701272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.701272 (E_RNA) where: Base-Base interactions energy: -139.235 where: short stacking energy: -57.238 Base-Backbone interact. energy: -0.396 local terms energy: -65.070462 where: bonds (distance) C4'-P energy: -7.739 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -174.755320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.755320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.755320 (E_RNA) where: Base-Base interactions energy: -112.471 where: short stacking energy: -62.558 Base-Backbone interact. energy: -0.037 local terms energy: -62.247227 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -11.035 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -17.835 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: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -120.527063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.527063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.527063 (E_RNA) where: Base-Base interactions energy: -68.880 where: short stacking energy: -38.310 Base-Backbone interact. energy: -0.643 local terms energy: -51.004297 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -2.881 tors. eta vs tors. theta energy: -5.177 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: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -82.301202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.301202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.301202 (E_RNA) where: Base-Base interactions energy: -32.952 where: short stacking energy: -21.405 Base-Backbone interact. energy: 1.524 local terms energy: -50.872710 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -10.621 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: 3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -87.820911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.820911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.820911 (E_RNA) where: Base-Base interactions energy: -32.389 where: short stacking energy: -28.697 Base-Backbone interact. energy: -0.244 local terms energy: -55.188137 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -86.691905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.691905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.691905 (E_RNA) where: Base-Base interactions energy: -37.531 where: short stacking energy: -36.608 Base-Backbone interact. energy: -0.240 local terms energy: -48.920533 where: bonds (distance) C4'-P energy: -10.307 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -237.340319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.340319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.340319 (E_RNA) where: Base-Base interactions energy: -168.109 where: short stacking energy: -65.677 Base-Backbone interact. energy: -0.054 local terms energy: -69.177341 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -3.650 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -197.437319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.437319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.437319 (E_RNA) where: Base-Base interactions energy: -129.801 where: short stacking energy: -59.396 Base-Backbone interact. energy: -0.950 local terms energy: -66.686086 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -16.487 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: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -208.237982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.237982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.237982 (E_RNA) where: Base-Base interactions energy: -141.327 where: short stacking energy: -52.251 Base-Backbone interact. energy: -0.152 local terms energy: -66.758675 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -11.855 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: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -174.799207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.799207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.799207 (E_RNA) where: Base-Base interactions energy: -110.959 where: short stacking energy: -48.391 Base-Backbone interact. energy: -0.109 local terms energy: -63.731851 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -13.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -181.762969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.762969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.762969 (E_RNA) where: Base-Base interactions energy: -114.890 where: short stacking energy: -61.379 Base-Backbone interact. energy: -0.069 local terms energy: -66.804682 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -9.485 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -14.071 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: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -193.656364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.656364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.656364 (E_RNA) where: Base-Base interactions energy: -118.071 where: short stacking energy: -53.223 Base-Backbone interact. energy: -0.497 local terms energy: -75.088825 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -17.077 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: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -89.627008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.627008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.627008 (E_RNA) where: Base-Base interactions energy: -34.228 where: short stacking energy: -24.705 Base-Backbone interact. energy: -0.814 local terms energy: -54.584939 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -10.293 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: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -107.304225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.304225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.304225 (E_RNA) where: Base-Base interactions energy: -53.166 where: short stacking energy: -33.900 Base-Backbone interact. energy: -0.202 local terms energy: -53.935550 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -11.674 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -78.252909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.252909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.252909 (E_RNA) where: Base-Base interactions energy: -36.328 where: short stacking energy: -19.142 Base-Backbone interact. energy: 0.152 local terms energy: -42.076287 where: bonds (distance) C4'-P energy: -6.989 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -11.374 flat angles P-C4'-P energy: -5.831 tors. eta vs tors. theta energy: -1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -78.770203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.770203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.770203 (E_RNA) where: Base-Base interactions energy: -23.110 where: short stacking energy: -23.110 Base-Backbone interact. energy: -0.035 local terms energy: -55.625913 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -6.351 tors. eta vs tors. theta energy: -2.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -238.607942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.607942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.607942 (E_RNA) where: Base-Base interactions energy: -165.957 where: short stacking energy: -66.973 Base-Backbone interact. energy: -0.215 local terms energy: -72.436271 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -20.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -233.402075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.402075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.402075 (E_RNA) where: Base-Base interactions energy: -150.880 where: short stacking energy: -60.853 Base-Backbone interact. energy: -3.714 local terms energy: -78.808021 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -10.203 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: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -194.236207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.236207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.236207 (E_RNA) where: Base-Base interactions energy: -119.014 where: short stacking energy: -46.417 Base-Backbone interact. energy: -0.838 local terms energy: -74.384046 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -203.160295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.160295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.160295 (E_RNA) where: Base-Base interactions energy: -138.084 where: short stacking energy: -63.703 Base-Backbone interact. energy: 0.277 local terms energy: -65.354029 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -18.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -189.668801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.668801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.668801 (E_RNA) where: Base-Base interactions energy: -118.918 where: short stacking energy: -45.279 Base-Backbone interact. energy: -0.094 local terms energy: -70.657071 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -198.642080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.642080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.642080 (E_RNA) where: Base-Base interactions energy: -131.021 where: short stacking energy: -60.028 Base-Backbone interact. energy: 0.820 local terms energy: -68.441300 where: bonds (distance) C4'-P energy: -9.960 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -9.995 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -94.386942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.386942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.386942 (E_RNA) where: Base-Base interactions energy: -48.444 where: short stacking energy: -26.452 Base-Backbone interact. energy: -0.208 local terms energy: -45.734483 where: bonds (distance) C4'-P energy: -9.579 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: 0.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -89.183743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.183743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.183743 (E_RNA) where: Base-Base interactions energy: -33.260 where: short stacking energy: -33.260 Base-Backbone interact. energy: -0.096 local terms energy: -55.827539 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -10.492 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -4.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -98.427797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.427797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.427797 (E_RNA) where: Base-Base interactions energy: -37.147 where: short stacking energy: -37.147 Base-Backbone interact. energy: -0.127 local terms energy: -61.154603 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -5.124 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: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -88.944992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.944992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.944992 (E_RNA) where: Base-Base interactions energy: -33.030 where: short stacking energy: -28.031 Base-Backbone interact. energy: -0.198 local terms energy: -55.716082 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -6.223 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: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -233.792546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.792546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.792546 (E_RNA) where: Base-Base interactions energy: -161.309 where: short stacking energy: -66.121 Base-Backbone interact. energy: -0.042 local terms energy: -72.441353 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -18.254 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -224.958959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.958959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.958959 (E_RNA) where: Base-Base interactions energy: -148.606 where: short stacking energy: -60.655 Base-Backbone interact. energy: 0.632 local terms energy: -76.984749 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -204.512049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.512049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.512049 (E_RNA) where: Base-Base interactions energy: -130.263 where: short stacking energy: -64.986 Base-Backbone interact. energy: -0.001 local terms energy: -74.248644 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -19.006 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: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -187.658227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.658227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.658227 (E_RNA) where: Base-Base interactions energy: -121.694 where: short stacking energy: -48.322 Base-Backbone interact. energy: -0.061 local terms energy: -65.903590 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -11.213 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -197.277118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.277118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.277118 (E_RNA) where: Base-Base interactions energy: -129.563 where: short stacking energy: -49.926 Base-Backbone interact. energy: 0.119 local terms energy: -67.833081 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -11.371 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -14.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -177.108897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.108897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.108897 (E_RNA) where: Base-Base interactions energy: -113.730 where: short stacking energy: -64.045 Base-Backbone interact. energy: -0.002 local terms energy: -63.377482 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -7.042 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -18.423 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: 168 Temperature: 1.200000 Total energy: -97.274460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.274460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.274460 (E_RNA) where: Base-Base interactions energy: -47.094 where: short stacking energy: -25.443 Base-Backbone interact. energy: -0.109 local terms energy: -50.070909 where: bonds (distance) C4'-P energy: -10.371 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -5.031 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) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -104.597685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.597685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.597685 (E_RNA) where: Base-Base interactions energy: -47.809 where: short stacking energy: -26.006 Base-Backbone interact. energy: 0.784 local terms energy: -57.572168 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -10.323 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -5.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -91.198635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.198635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.198635 (E_RNA) where: Base-Base interactions energy: -35.976 where: short stacking energy: -35.976 Base-Backbone interact. energy: -0.126 local terms energy: -55.096735 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -89.552378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.552378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.552378 (E_RNA) where: Base-Base interactions energy: -41.958 where: short stacking energy: -30.610 Base-Backbone interact. energy: -0.322 local terms energy: -47.272240 where: bonds (distance) C4'-P energy: -9.505 bonds (distance) P-C4' energy: -11.649 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -4.618 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: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -237.146296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.146296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.146296 (E_RNA) where: Base-Base interactions energy: -167.147 where: short stacking energy: -62.572 Base-Backbone interact. energy: -0.103 local terms energy: -69.896147 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -209.191081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.191081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.191081 (E_RNA) where: Base-Base interactions energy: -135.291 where: short stacking energy: -72.501 Base-Backbone interact. energy: -0.006 local terms energy: -73.894029 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -224.752459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.752459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.752459 (E_RNA) where: Base-Base interactions energy: -152.010 where: short stacking energy: -67.299 Base-Backbone interact. energy: -0.093 local terms energy: -72.649819 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -21.649 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: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -194.269191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.269191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.269191 (E_RNA) where: Base-Base interactions energy: -121.068 where: short stacking energy: -62.070 Base-Backbone interact. energy: -0.124 local terms energy: -73.076926 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -178.164085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.164085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.164085 (E_RNA) where: Base-Base interactions energy: -112.328 where: short stacking energy: -49.871 Base-Backbone interact. energy: 0.458 local terms energy: -66.294080 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -95.241026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.241026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.241026 (E_RNA) where: Base-Base interactions energy: -40.536 where: short stacking energy: -40.536 Base-Backbone interact. energy: -0.138 local terms energy: -54.566463 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -4.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -175.815187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.815187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.815187 (E_RNA) where: Base-Base interactions energy: -114.979 where: short stacking energy: -60.899 Base-Backbone interact. energy: 0.207 local terms energy: -61.042467 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -3.475 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -98.804621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.804621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.804621 (E_RNA) where: Base-Base interactions energy: -53.888 where: short stacking energy: -27.191 Base-Backbone interact. energy: -0.471 local terms energy: -44.445543 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -9.527 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -88.538750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.538750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.538750 (E_RNA) where: Base-Base interactions energy: -44.570 where: short stacking energy: -39.156 Base-Backbone interact. energy: 0.110 local terms energy: -44.078975 where: bonds (distance) C4'-P energy: -8.894 bonds (distance) P-C4' energy: -11.054 flat angles C4'-P-C4' energy: -9.954 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -8.382 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: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -79.228202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.228202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.228202 (E_RNA) where: Base-Base interactions energy: -29.321 where: short stacking energy: -29.321 Base-Backbone interact. energy: -0.007 local terms energy: -49.900213 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -10.228 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -2.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -233.475497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.475497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.475497 (E_RNA) where: Base-Base interactions energy: -158.397 where: short stacking energy: -57.424 Base-Backbone interact. energy: 0.693 local terms energy: -75.770926 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -12.340 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: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -198.998993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.998993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.998993 (E_RNA) where: Base-Base interactions energy: -123.741 where: short stacking energy: -61.299 Base-Backbone interact. energy: -0.035 local terms energy: -75.223412 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -201.829989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.829989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.829989 (E_RNA) where: Base-Base interactions energy: -129.283 where: short stacking energy: -63.993 Base-Backbone interact. energy: -0.231 local terms energy: -72.316500 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -215.618177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.618177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.618177 (E_RNA) where: Base-Base interactions energy: -155.773 where: short stacking energy: -49.669 Base-Backbone interact. energy: -0.910 local terms energy: -58.934722 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -10.442 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -178.179431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.179431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.179431 (E_RNA) where: Base-Base interactions energy: -112.417 where: short stacking energy: -49.914 Base-Backbone interact. energy: 0.704 local terms energy: -66.466580 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -12.599 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: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -131.016965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.016965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.016965 (E_RNA) where: Base-Base interactions energy: -76.401 where: short stacking energy: -36.540 Base-Backbone interact. energy: -0.152 local terms energy: -54.463059 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -10.091 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -154.786512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.786512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.786512 (E_RNA) where: Base-Base interactions energy: -87.446 where: short stacking energy: -42.154 Base-Backbone interact. energy: -0.923 local terms energy: -66.417529 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -9.305 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -93.121581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.121581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.121581 (E_RNA) where: Base-Base interactions energy: -38.575 where: short stacking energy: -37.324 Base-Backbone interact. energy: -0.050 local terms energy: -54.496695 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -3.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -89.518939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.518939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.518939 (E_RNA) where: Base-Base interactions energy: -36.795 where: short stacking energy: -28.307 Base-Backbone interact. energy: -0.053 local terms energy: -52.671201 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -83.221012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.221012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.221012 (E_RNA) where: Base-Base interactions energy: -21.080 where: short stacking energy: -14.094 Base-Backbone interact. energy: -0.727 local terms energy: -61.414327 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -3.424 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: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -240.676197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.676197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.676197 (E_RNA) where: Base-Base interactions energy: -160.495 where: short stacking energy: -68.728 Base-Backbone interact. energy: -0.053 local terms energy: -80.127983 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -208.505913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.505913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.505913 (E_RNA) where: Base-Base interactions energy: -127.915 where: short stacking energy: -63.618 Base-Backbone interact. energy: -0.015 local terms energy: -80.575180 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -18.402 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: 171 Temperature: 1.000000 Total energy: -193.993233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.993233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.993233 (E_RNA) where: Base-Base interactions energy: -117.290 where: short stacking energy: -57.870 Base-Backbone interact. energy: -0.713 local terms energy: -75.990085 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -220.897598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.897598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.897598 (E_RNA) where: Base-Base interactions energy: -151.565 where: short stacking energy: -55.157 Base-Backbone interact. energy: -1.160 local terms energy: -68.173135 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -18.607 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: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -183.668549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.668549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.668549 (E_RNA) where: Base-Base interactions energy: -115.187 where: short stacking energy: -59.935 Base-Backbone interact. energy: -0.017 local terms energy: -68.464290 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -16.988 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: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -179.020348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.020348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.020348 (E_RNA) where: Base-Base interactions energy: -109.341 where: short stacking energy: -51.293 Base-Backbone interact. energy: -0.026 local terms energy: -69.652643 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -14.882 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: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -108.256024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.256024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.256024 (E_RNA) where: Base-Base interactions energy: -59.248 where: short stacking energy: -30.689 Base-Backbone interact. energy: -0.332 local terms energy: -48.676216 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -5.448 tors. eta vs tors. theta energy: 0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -90.454511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.454511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.454511 (E_RNA) where: Base-Base interactions energy: -41.399 where: short stacking energy: -40.845 Base-Backbone interact. energy: -0.930 local terms energy: -48.125832 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -9.319 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -85.976966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.976966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.976966 (E_RNA) where: Base-Base interactions energy: -31.941 where: short stacking energy: -29.073 Base-Backbone interact. energy: 0.692 local terms energy: -54.727841 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -3.421 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: 171 Temperature: 1.350000 Total energy: -94.179876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.179876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.179876 (E_RNA) where: Base-Base interactions energy: -43.582 where: short stacking energy: -39.552 Base-Backbone interact. energy: -0.171 local terms energy: -50.426396 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -1.653 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: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -240.810863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.810863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.810863 (E_RNA) where: Base-Base interactions energy: -163.340 where: short stacking energy: -68.694 Base-Backbone interact. energy: -0.261 local terms energy: -77.209648 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -19.035 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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -192.893046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.893046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.893046 (E_RNA) where: Base-Base interactions energy: -119.114 where: short stacking energy: -51.849 Base-Backbone interact. energy: -0.150 local terms energy: -73.629304 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -219.207824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.207824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.207824 (E_RNA) where: Base-Base interactions energy: -138.996 where: short stacking energy: -62.196 Base-Backbone interact. energy: -0.560 local terms energy: -79.652357 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -198.293776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.293776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.293776 (E_RNA) where: Base-Base interactions energy: -125.730 where: short stacking energy: -65.953 Base-Backbone interact. energy: -0.006 local terms energy: -72.557785 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -194.507849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.507849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.507849 (E_RNA) where: Base-Base interactions energy: -125.216 where: short stacking energy: -60.327 Base-Backbone interact. energy: -0.001 local terms energy: -69.290389 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -206.172182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.172182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.172182 (E_RNA) where: Base-Base interactions energy: -137.122 where: short stacking energy: -58.829 Base-Backbone interact. energy: -0.118 local terms energy: -68.932384 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -14.917 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -109.696826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.696826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.696826 (E_RNA) where: Base-Base interactions energy: -48.190 where: short stacking energy: -40.595 Base-Backbone interact. energy: -0.119 local terms energy: -61.387438 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -9.221 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: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -92.933937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.933937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.933937 (E_RNA) where: Base-Base interactions energy: -45.248 where: short stacking energy: -25.593 Base-Backbone interact. energy: -0.738 local terms energy: -46.947974 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -9.970 flat angles C4'-P-C4' energy: -9.066 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -100.111727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.111727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.111727 (E_RNA) where: Base-Base interactions energy: -44.730 where: short stacking energy: -31.380 Base-Backbone interact. energy: 2.382 local terms energy: -57.763241 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -0.908 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: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -78.609479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.609479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.609479 (E_RNA) where: Base-Base interactions energy: -23.551 where: short stacking energy: -21.663 Base-Backbone interact. energy: -0.106 local terms energy: -54.952384 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: 0.776 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: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -240.230147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.230147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.230147 (E_RNA) where: Base-Base interactions energy: -163.089 where: short stacking energy: -68.101 Base-Backbone interact. energy: 0.507 local terms energy: -77.647673 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -17.310 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: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -222.021048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.021048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.021048 (E_RNA) where: Base-Base interactions energy: -160.408 where: short stacking energy: -61.157 Base-Backbone interact. energy: -0.515 local terms energy: -61.098321 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -14.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -198.949615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.949615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.949615 (E_RNA) where: Base-Base interactions energy: -119.506 where: short stacking energy: -64.110 Base-Backbone interact. energy: -0.002 local terms energy: -79.441841 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -187.249004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.249004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.249004 (E_RNA) where: Base-Base interactions energy: -108.437 where: short stacking energy: -54.361 Base-Backbone interact. energy: -0.056 local terms energy: -78.756089 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -17.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -198.443382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.443382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.443382 (E_RNA) where: Base-Base interactions energy: -123.428 where: short stacking energy: -60.961 Base-Backbone interact. energy: -0.003 local terms energy: -75.011840 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -9.914 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: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -188.528987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.528987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.528987 (E_RNA) where: Base-Base interactions energy: -130.734 where: short stacking energy: -58.469 Base-Backbone interact. energy: -0.129 local terms energy: -57.666113 where: bonds (distance) C4'-P energy: -9.659 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -14.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -91.547669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.547669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.547669 (E_RNA) where: Base-Base interactions energy: -50.992 where: short stacking energy: -19.780 Base-Backbone interact. energy: -0.326 local terms energy: -40.230100 where: bonds (distance) C4'-P energy: -9.100 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -7.329 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: 2.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -84.777439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.777439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.777439 (E_RNA) where: Base-Base interactions energy: -30.880 where: short stacking energy: -30.697 Base-Backbone interact. energy: 1.047 local terms energy: -54.944275 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -10.745 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -87.818335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.818335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.818335 (E_RNA) where: Base-Base interactions energy: -38.607 where: short stacking energy: -24.219 Base-Backbone interact. energy: -0.008 local terms energy: -49.203584 where: bonds (distance) C4'-P energy: -9.419 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: 1.579 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: 173 Temperature: 1.350000 Total energy: -78.639559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.639559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.639559 (E_RNA) where: Base-Base interactions energy: -30.339 where: short stacking energy: -29.094 Base-Backbone interact. energy: 2.603 local terms energy: -50.903688 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: 1.487 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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -221.355209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.355209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.355209 (E_RNA) where: Base-Base interactions energy: -141.572 where: short stacking energy: -60.937 Base-Backbone interact. energy: -1.579 local terms energy: -78.204195 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -235.205505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.205505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.205505 (E_RNA) where: Base-Base interactions energy: -153.572 where: short stacking energy: -59.443 Base-Backbone interact. energy: -0.227 local terms energy: -81.406021 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -199.544014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.544014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.544014 (E_RNA) where: Base-Base interactions energy: -124.828 where: short stacking energy: -65.232 Base-Backbone interact. energy: -0.003 local terms energy: -74.713447 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -17.140 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: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -187.860235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.860235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.860235 (E_RNA) where: Base-Base interactions energy: -118.802 where: short stacking energy: -64.836 Base-Backbone interact. energy: -0.003 local terms energy: -69.055275 where: bonds (distance) C4'-P energy: -11.072 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -180.789276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.789276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.789276 (E_RNA) where: Base-Base interactions energy: -118.464 where: short stacking energy: -59.714 Base-Backbone interact. energy: -0.134 local terms energy: -62.191264 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -169.215338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.215338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.215338 (E_RNA) where: Base-Base interactions energy: -111.070 where: short stacking energy: -48.741 Base-Backbone interact. energy: -1.017 local terms energy: -57.127810 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -10.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -101.023996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.023996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.023996 (E_RNA) where: Base-Base interactions energy: -40.910 where: short stacking energy: -39.720 Base-Backbone interact. energy: -0.197 local terms energy: -59.916586 where: bonds (distance) C4'-P energy: -11.190 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -10.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -84.372083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.372083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.372083 (E_RNA) where: Base-Base interactions energy: -31.346 where: short stacking energy: -30.755 Base-Backbone interact. energy: -0.136 local terms energy: -52.889441 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: 0.261 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: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -85.911940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.911940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.911940 (E_RNA) where: Base-Base interactions energy: -33.919 where: short stacking energy: -20.783 Base-Backbone interact. energy: -0.645 local terms energy: -51.347966 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -2.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -94.340504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.340504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.340504 (E_RNA) where: Base-Base interactions energy: -46.369 where: short stacking energy: -43.812 Base-Backbone interact. energy: -0.155 local terms energy: -47.816697 where: bonds (distance) C4'-P energy: -3.917 bonds (distance) P-C4' energy: -10.586 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -10.538 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: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -223.674606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.674606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.674606 (E_RNA) where: Base-Base interactions energy: -145.583 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.278 local terms energy: -77.813718 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -20.663 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: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -234.591591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.591591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.591591 (E_RNA) where: Base-Base interactions energy: -151.217 where: short stacking energy: -60.899 Base-Backbone interact. energy: -0.237 local terms energy: -83.137312 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -195.413702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.413702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.413702 (E_RNA) where: Base-Base interactions energy: -118.504 where: short stacking energy: -57.862 Base-Backbone interact. energy: 0.332 local terms energy: -77.242458 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -14.437 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: 175 Temperature: 1.050000 Total energy: -197.123594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.123594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.123594 (E_RNA) where: Base-Base interactions energy: -123.247 where: short stacking energy: -58.127 Base-Backbone interact. energy: -0.191 local terms energy: -73.686310 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -17.380 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: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -200.446194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.446194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.446194 (E_RNA) where: Base-Base interactions energy: -122.082 where: short stacking energy: -64.686 Base-Backbone interact. energy: -1.018 local terms energy: -77.347150 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -21.192 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: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -174.869919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.869919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.869919 (E_RNA) where: Base-Base interactions energy: -102.354 where: short stacking energy: -48.507 Base-Backbone interact. energy: 0.103 local terms energy: -72.618936 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -16.226 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: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -103.357391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.357391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.357391 (E_RNA) where: Base-Base interactions energy: -47.768 where: short stacking energy: -35.149 Base-Backbone interact. energy: -0.650 local terms energy: -54.939580 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -98.985129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.985129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.985129 (E_RNA) where: Base-Base interactions energy: -42.717 where: short stacking energy: -42.717 Base-Backbone interact. energy: -0.149 local terms energy: -56.119326 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -4.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -88.740971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.740971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.740971 (E_RNA) where: Base-Base interactions energy: -36.636 where: short stacking energy: -35.769 Base-Backbone interact. energy: -0.466 local terms energy: -51.638766 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -12.019 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -81.069012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.069012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.069012 (E_RNA) where: Base-Base interactions energy: -31.565 where: short stacking energy: -31.565 Base-Backbone interact. energy: -0.150 local terms energy: -49.354314 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -3.180 tors. eta vs tors. theta energy: -8.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -234.262256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.262256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.262256 (E_RNA) where: Base-Base interactions energy: -157.831 where: short stacking energy: -61.875 Base-Backbone interact. energy: -0.181 local terms energy: -76.250672 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -18.068 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: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -220.647771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.647771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.647771 (E_RNA) where: Base-Base interactions energy: -138.390 where: short stacking energy: -56.687 Base-Backbone interact. energy: -1.914 local terms energy: -80.343324 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -206.047569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.047569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.047569 (E_RNA) where: Base-Base interactions energy: -127.833 where: short stacking energy: -50.233 Base-Backbone interact. energy: -0.231 local terms energy: -77.983463 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -16.152 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: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -191.311161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.311161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.311161 (E_RNA) where: Base-Base interactions energy: -116.475 where: short stacking energy: -58.420 Base-Backbone interact. energy: -0.565 local terms energy: -74.271934 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -14.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -189.312405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.312405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.312405 (E_RNA) where: Base-Base interactions energy: -121.581 where: short stacking energy: -50.500 Base-Backbone interact. energy: -0.901 local terms energy: -66.831056 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -179.639552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.639552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.639552 (E_RNA) where: Base-Base interactions energy: -117.741 where: short stacking energy: -52.702 Base-Backbone interact. energy: -0.410 local terms energy: -61.488627 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -13.015 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: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -102.448835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.448835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.448835 (E_RNA) where: Base-Base interactions energy: -42.651 where: short stacking energy: -42.651 Base-Backbone interact. energy: -0.180 local terms energy: -59.618256 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -10.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -122.834999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.834999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.834999 (E_RNA) where: Base-Base interactions energy: -64.854 where: short stacking energy: -37.455 Base-Backbone interact. energy: 0.474 local terms energy: -58.454846 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -4.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -81.237422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.237422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.237422 (E_RNA) where: Base-Base interactions energy: -42.565 where: short stacking energy: -29.948 Base-Backbone interact. energy: -0.284 local terms energy: -38.387681 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -6.788 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -6.564 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: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -85.297781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.297781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.297781 (E_RNA) where: Base-Base interactions energy: -34.618 where: short stacking energy: -34.580 Base-Backbone interact. energy: -0.163 local terms energy: -50.517328 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -9.274 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -238.121538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.121538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.121538 (E_RNA) where: Base-Base interactions energy: -158.829 where: short stacking energy: -60.363 Base-Backbone interact. energy: -0.411 local terms energy: -78.880891 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -218.605563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.605563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.605563 (E_RNA) where: Base-Base interactions energy: -150.158 where: short stacking energy: -58.570 Base-Backbone interact. energy: -0.201 local terms energy: -68.246862 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -17.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -203.472807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.472807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.472807 (E_RNA) where: Base-Base interactions energy: -133.991 where: short stacking energy: -62.787 Base-Backbone interact. energy: -1.834 local terms energy: -67.647566 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -187.539274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.539274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.539274 (E_RNA) where: Base-Base interactions energy: -114.986 where: short stacking energy: -56.487 Base-Backbone interact. energy: 0.902 local terms energy: -73.455594 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -13.521 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: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -198.972425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.972425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.972425 (E_RNA) where: Base-Base interactions energy: -125.820 where: short stacking energy: -63.770 Base-Backbone interact. energy: -0.001 local terms energy: -73.151459 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -170.083902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.083902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.083902 (E_RNA) where: Base-Base interactions energy: -112.300 where: short stacking energy: -49.762 Base-Backbone interact. energy: -0.006 local terms energy: -57.777817 where: bonds (distance) C4'-P energy: -8.651 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -11.087 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -12.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -92.787239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.787239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.787239 (E_RNA) where: Base-Base interactions energy: -43.060 where: short stacking energy: -38.161 Base-Backbone interact. energy: -0.131 local terms energy: -49.596691 where: bonds (distance) C4'-P energy: -10.959 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -97.882761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.882761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.882761 (E_RNA) where: Base-Base interactions energy: -42.069 where: short stacking energy: -31.853 Base-Backbone interact. energy: 0.407 local terms energy: -56.220573 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -3.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -91.100958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.100958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.100958 (E_RNA) where: Base-Base interactions energy: -39.470 where: short stacking energy: -37.287 Base-Backbone interact. energy: 1.683 local terms energy: -53.314693 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -86.085548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.085548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.085548 (E_RNA) where: Base-Base interactions energy: -32.698 where: short stacking energy: -21.125 Base-Backbone interact. energy: 0.280 local terms energy: -53.667424 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -10.475 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -0.523 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: 178 Temperature: 0.900000 Total energy: -224.754032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.754032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.754032 (E_RNA) where: Base-Base interactions energy: -150.631 where: short stacking energy: -74.958 Base-Backbone interact. energy: -1.306 local terms energy: -72.817644 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -234.064157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.064157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.064157 (E_RNA) where: Base-Base interactions energy: -157.910 where: short stacking energy: -66.685 Base-Backbone interact. energy: 0.210 local terms energy: -76.364573 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -207.375996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.375996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.375996 (E_RNA) where: Base-Base interactions energy: -129.910 where: short stacking energy: -61.743 Base-Backbone interact. energy: 0.455 local terms energy: -77.920902 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -16.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -191.383548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.383548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.383548 (E_RNA) where: Base-Base interactions energy: -124.211 where: short stacking energy: -55.747 Base-Backbone interact. energy: -1.119 local terms energy: -66.053164 where: bonds (distance) C4'-P energy: -11.054 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -13.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -187.633000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.633000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.633000 (E_RNA) where: Base-Base interactions energy: -115.422 where: short stacking energy: -58.355 Base-Backbone interact. energy: -0.348 local terms energy: -71.862962 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -16.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -181.659637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.659637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.659637 (E_RNA) where: Base-Base interactions energy: -110.189 where: short stacking energy: -48.689 Base-Backbone interact. energy: -0.044 local terms energy: -71.426992 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -16.279 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: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -96.775153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.775153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.775153 (E_RNA) where: Base-Base interactions energy: -35.161 where: short stacking energy: -30.821 Base-Backbone interact. energy: 2.378 local terms energy: -63.992507 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -9.978 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -104.497535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.497535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.497535 (E_RNA) where: Base-Base interactions energy: -41.725 where: short stacking energy: -36.987 Base-Backbone interact. energy: -0.193 local terms energy: -62.579580 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -90.019274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.019274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.019274 (E_RNA) where: Base-Base interactions energy: -38.907 where: short stacking energy: -22.801 Base-Backbone interact. energy: -0.173 local terms energy: -50.939915 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: 0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -91.714939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.714939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.714939 (E_RNA) where: Base-Base interactions energy: -39.955 where: short stacking energy: -22.667 Base-Backbone interact. energy: -0.348 local terms energy: -51.412410 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -12.485 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -227.900690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.900690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.900690 (E_RNA) where: Base-Base interactions energy: -147.097 where: short stacking energy: -68.735 Base-Backbone interact. energy: -0.594 local terms energy: -80.209537 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -19.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -239.596626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.596626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.596626 (E_RNA) where: Base-Base interactions energy: -164.814 where: short stacking energy: -63.056 Base-Backbone interact. energy: 0.438 local terms energy: -75.221291 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -217.126597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.126597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.126597 (E_RNA) where: Base-Base interactions energy: -135.255 where: short stacking energy: -60.305 Base-Backbone interact. energy: -0.297 local terms energy: -81.574906 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -12.142 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: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -187.809922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.809922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.809922 (E_RNA) where: Base-Base interactions energy: -118.070 where: short stacking energy: -51.307 Base-Backbone interact. energy: -1.728 local terms energy: -68.011788 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -14.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -191.804949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.804949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.804949 (E_RNA) where: Base-Base interactions energy: -121.355 where: short stacking energy: -53.657 Base-Backbone interact. energy: 1.692 local terms energy: -72.142061 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -184.853752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.853752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.853752 (E_RNA) where: Base-Base interactions energy: -112.184 where: short stacking energy: -45.933 Base-Backbone interact. energy: -0.082 local terms energy: -72.588508 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -13.344 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: 179 Temperature: 1.200000 Total energy: -103.459308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.459308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.459308 (E_RNA) where: Base-Base interactions energy: -45.106 where: short stacking energy: -45.106 Base-Backbone interact. energy: -0.020 local terms energy: -58.333524 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -6.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -85.249388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.249388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.249388 (E_RNA) where: Base-Base interactions energy: -35.811 where: short stacking energy: -16.214 Base-Backbone interact. energy: -1.109 local terms energy: -48.328882 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -1.614 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: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -87.796228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.796228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.796228 (E_RNA) where: Base-Base interactions energy: -39.654 where: short stacking energy: -23.581 Base-Backbone interact. energy: -0.085 local terms energy: -48.056775 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: 0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -77.638184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.638184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.638184 (E_RNA) where: Base-Base interactions energy: -32.268 where: short stacking energy: -27.477 Base-Backbone interact. energy: 1.153 local terms energy: -46.522548 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -5.458 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: 0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -236.643587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.643587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.643587 (E_RNA) where: Base-Base interactions energy: -159.514 where: short stacking energy: -62.704 Base-Backbone interact. energy: -0.076 local terms energy: -77.052989 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -221.464423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.464423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.464423 (E_RNA) where: Base-Base interactions energy: -143.670 where: short stacking energy: -61.328 Base-Backbone interact. energy: -1.414 local terms energy: -76.379918 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -17.706 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: 180 Temperature: 1.000000 Total energy: -215.562769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.562769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.562769 (E_RNA) where: Base-Base interactions energy: -145.144 where: short stacking energy: -54.638 Base-Backbone interact. energy: 2.398 local terms energy: -72.816788 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -14.416 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: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -191.825641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.825641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.825641 (E_RNA) where: Base-Base interactions energy: -125.854 where: short stacking energy: -58.076 Base-Backbone interact. energy: -0.650 local terms energy: -65.322287 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -11.397 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -180.530916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.530916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.530916 (E_RNA) where: Base-Base interactions energy: -111.916 where: short stacking energy: -55.224 Base-Backbone interact. energy: -0.094 local terms energy: -68.521489 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -13.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -190.021630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.021630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.021630 (E_RNA) where: Base-Base interactions energy: -122.868 where: short stacking energy: -60.914 Base-Backbone interact. energy: -0.004 local terms energy: -67.149034 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -103.853463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.853463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.853463 (E_RNA) where: Base-Base interactions energy: -45.629 where: short stacking energy: -44.363 Base-Backbone interact. energy: 0.148 local terms energy: -58.372426 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -84.802589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.802589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.802589 (E_RNA) where: Base-Base interactions energy: -29.594 where: short stacking energy: -27.362 Base-Backbone interact. energy: -0.485 local terms energy: -54.724065 where: bonds (distance) C4'-P energy: -10.412 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -78.519974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.519974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.519974 (E_RNA) where: Base-Base interactions energy: -28.955 where: short stacking energy: -28.801 Base-Backbone interact. energy: -0.373 local terms energy: -49.191634 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -9.778 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -1.529 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -92.532552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.532552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.532552 (E_RNA) where: Base-Base interactions energy: -45.375 where: short stacking energy: -37.127 Base-Backbone interact. energy: 0.411 local terms energy: -47.569249 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -3.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -242.784587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.784587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.784587 (E_RNA) where: Base-Base interactions energy: -159.928 where: short stacking energy: -57.683 Base-Backbone interact. energy: -0.889 local terms energy: -81.966774 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -228.710226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.710226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.710226 (E_RNA) where: Base-Base interactions energy: -150.993 where: short stacking energy: -52.431 Base-Backbone interact. energy: -0.401 local terms energy: -77.315826 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -20.611 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -226.932424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.932424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.932424 (E_RNA) where: Base-Base interactions energy: -146.043 where: short stacking energy: -72.161 Base-Backbone interact. energy: -0.714 local terms energy: -80.174699 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -188.520437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.520437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.520437 (E_RNA) where: Base-Base interactions energy: -118.202 where: short stacking energy: -58.973 Base-Backbone interact. energy: -0.114 local terms energy: -70.204896 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -191.603107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.603107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.603107 (E_RNA) where: Base-Base interactions energy: -122.628 where: short stacking energy: -59.730 Base-Backbone interact. energy: -0.001 local terms energy: -68.973741 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -11.899 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -190.259952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.259952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.259952 (E_RNA) where: Base-Base interactions energy: -120.502 where: short stacking energy: -60.242 Base-Backbone interact. energy: -0.109 local terms energy: -69.648407 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -4.623 tors. eta vs tors. theta energy: -19.477 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: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -103.651703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.651703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.651703 (E_RNA) where: Base-Base interactions energy: -42.022 where: short stacking energy: -33.318 Base-Backbone interact. energy: -0.050 local terms energy: -61.579847 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -82.616119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.616119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.616119 (E_RNA) where: Base-Base interactions energy: -35.323 where: short stacking energy: -28.598 Base-Backbone interact. energy: 0.162 local terms energy: -47.455148 where: bonds (distance) C4'-P energy: -9.365 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: 2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -83.575083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.575083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.575083 (E_RNA) where: Base-Base interactions energy: -27.035 where: short stacking energy: -22.293 Base-Backbone interact. energy: -0.609 local terms energy: -55.931469 where: bonds (distance) C4'-P energy: -11.049 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -74.003973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.003973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.003973 (E_RNA) where: Base-Base interactions energy: -34.631 where: short stacking energy: -34.103 Base-Backbone interact. energy: -0.117 local terms energy: -39.256283 where: bonds (distance) C4'-P energy: -9.631 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -9.254 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -231.665258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.665258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.665258 (E_RNA) where: Base-Base interactions energy: -153.267 where: short stacking energy: -62.704 Base-Backbone interact. energy: -0.772 local terms energy: -77.625557 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -16.226 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: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -235.292605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.292605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.292605 (E_RNA) where: Base-Base interactions energy: -161.823 where: short stacking energy: -65.086 Base-Backbone interact. energy: -0.157 local terms energy: -73.312739 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -225.128827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.128827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.128827 (E_RNA) where: Base-Base interactions energy: -153.933 where: short stacking energy: -62.817 Base-Backbone interact. energy: 0.829 local terms energy: -72.025236 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -196.529476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.529476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.529476 (E_RNA) where: Base-Base interactions energy: -129.434 where: short stacking energy: -59.678 Base-Backbone interact. energy: -0.040 local terms energy: -67.055791 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -10.532 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -19.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -190.266552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.266552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.266552 (E_RNA) where: Base-Base interactions energy: -122.424 where: short stacking energy: -52.961 Base-Backbone interact. energy: -0.619 local terms energy: -67.224260 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -10.295 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -178.230957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.230957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.230957 (E_RNA) where: Base-Base interactions energy: -109.261 where: short stacking energy: -43.991 Base-Backbone interact. energy: -0.496 local terms energy: -68.474478 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -9.027 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -14.018 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: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -86.092219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.092219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.092219 (E_RNA) where: Base-Base interactions energy: -37.618 where: short stacking energy: -33.883 Base-Backbone interact. energy: 0.104 local terms energy: -48.578363 where: bonds (distance) C4'-P energy: -9.223 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -90.214404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.214404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.214404 (E_RNA) where: Base-Base interactions energy: -35.784 where: short stacking energy: -35.526 Base-Backbone interact. energy: -0.054 local terms energy: -54.376178 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -8.347 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -84.786598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.786598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.786598 (E_RNA) where: Base-Base interactions energy: -48.832 where: short stacking energy: -23.428 Base-Backbone interact. energy: -1.500 local terms energy: -34.454139 where: bonds (distance) C4'-P energy: -9.907 bonds (distance) P-C4' energy: -10.573 flat angles C4'-P-C4' energy: -7.680 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: 2.794 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: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -82.850183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.850183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.850183 (E_RNA) where: Base-Base interactions energy: -29.645 where: short stacking energy: -26.890 Base-Backbone interact. energy: -0.062 local terms energy: -53.143748 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: 1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -231.869121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.869121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.869121 (E_RNA) where: Base-Base interactions energy: -153.789 where: short stacking energy: -62.309 Base-Backbone interact. energy: -2.540 local terms energy: -75.540406 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -227.376376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.376376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.376376 (E_RNA) where: Base-Base interactions energy: -146.633 where: short stacking energy: -62.980 Base-Backbone interact. energy: -2.506 local terms energy: -78.237599 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -20.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -223.237159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.237159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.237159 (E_RNA) where: Base-Base interactions energy: -156.301 where: short stacking energy: -62.488 Base-Backbone interact. energy: -0.099 local terms energy: -66.837169 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -16.537 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: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -201.912137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.912137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.912137 (E_RNA) where: Base-Base interactions energy: -123.491 where: short stacking energy: -68.129 Base-Backbone interact. energy: 0.421 local terms energy: -78.842448 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -198.212693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.212693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.212693 (E_RNA) where: Base-Base interactions energy: -121.636 where: short stacking energy: -65.006 Base-Backbone interact. energy: -0.004 local terms energy: -76.573244 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -185.503373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.503373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.503373 (E_RNA) where: Base-Base interactions energy: -119.905 where: short stacking energy: -56.414 Base-Backbone interact. energy: -0.003 local terms energy: -65.595413 where: bonds (distance) C4'-P energy: -8.095 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -16.723 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: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -105.373098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.373098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.373098 (E_RNA) where: Base-Base interactions energy: -42.392 where: short stacking energy: -38.364 Base-Backbone interact. energy: -0.044 local terms energy: -62.936661 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -8.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -99.208750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.208750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.208750 (E_RNA) where: Base-Base interactions energy: -35.089 where: short stacking energy: -32.732 Base-Backbone interact. energy: -0.202 local terms energy: -63.917615 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -93.097343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.097343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.097343 (E_RNA) where: Base-Base interactions energy: -46.458 where: short stacking energy: -34.075 Base-Backbone interact. energy: 0.444 local terms energy: -47.082962 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -7.952 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -83.277164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.277164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.277164 (E_RNA) where: Base-Base interactions energy: -37.703 where: short stacking energy: -28.947 Base-Backbone interact. energy: 2.027 local terms energy: -47.600537 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -6.415 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: 2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -231.986294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.986294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.986294 (E_RNA) where: Base-Base interactions energy: -159.074 where: short stacking energy: -68.539 Base-Backbone interact. energy: -0.491 local terms energy: -72.421152 where: bonds (distance) C4'-P energy: -9.857 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -20.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -227.454868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.454868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.454868 (E_RNA) where: Base-Base interactions energy: -153.030 where: short stacking energy: -69.163 Base-Backbone interact. energy: -0.679 local terms energy: -73.745019 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -11.361 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -224.255361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.255361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.255361 (E_RNA) where: Base-Base interactions energy: -149.125 where: short stacking energy: -63.182 Base-Backbone interact. energy: -0.097 local terms energy: -75.034261 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -190.561413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.561413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.561413 (E_RNA) where: Base-Base interactions energy: -121.279 where: short stacking energy: -58.826 Base-Backbone interact. energy: 0.691 local terms energy: -69.972673 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -16.112 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: 184 Temperature: 1.100000 Total energy: -193.037764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.037764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.037764 (E_RNA) where: Base-Base interactions energy: -120.261 where: short stacking energy: -61.540 Base-Backbone interact. energy: -0.082 local terms energy: -72.694461 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -16.038 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: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -183.645515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.645515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.645515 (E_RNA) where: Base-Base interactions energy: -120.820 where: short stacking energy: -46.863 Base-Backbone interact. energy: -0.107 local terms energy: -62.718418 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -10.020 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -4.691 tors. eta vs tors. theta energy: -13.077 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: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -92.127626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.127626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.127626 (E_RNA) where: Base-Base interactions energy: -38.046 where: short stacking energy: -34.920 Base-Backbone interact. energy: -0.212 local terms energy: -53.869809 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -4.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -87.075264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.075264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.075264 (E_RNA) where: Base-Base interactions energy: -28.882 where: short stacking energy: -29.306 Base-Backbone interact. energy: -0.615 local terms energy: -57.578619 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -5.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -81.087614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.087614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.087614 (E_RNA) where: Base-Base interactions energy: -20.482 where: short stacking energy: -16.795 Base-Backbone interact. energy: -0.277 local terms energy: -60.329247 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -86.967967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.967967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.967967 (E_RNA) where: Base-Base interactions energy: -31.277 where: short stacking energy: -31.277 Base-Backbone interact. energy: -0.036 local terms energy: -55.654970 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -4.834 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: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -237.156807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.156807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.156807 (E_RNA) where: Base-Base interactions energy: -158.179 where: short stacking energy: -61.432 Base-Backbone interact. energy: -1.404 local terms energy: -77.573024 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -19.649 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: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -229.068325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.068325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.068325 (E_RNA) where: Base-Base interactions energy: -143.987 where: short stacking energy: -63.415 Base-Backbone interact. energy: -0.289 local terms energy: -84.792462 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -20.846 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: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -220.943176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.943176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.943176 (E_RNA) where: Base-Base interactions energy: -150.380 where: short stacking energy: -64.827 Base-Backbone interact. energy: -0.148 local terms energy: -70.415286 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -11.899 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -194.016596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.016596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.016596 (E_RNA) where: Base-Base interactions energy: -118.407 where: short stacking energy: -60.303 Base-Backbone interact. energy: -0.973 local terms energy: -74.637037 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -10.976 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -189.327880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.327880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.327880 (E_RNA) where: Base-Base interactions energy: -120.077 where: short stacking energy: -60.858 Base-Backbone interact. energy: -0.002 local terms energy: -69.249158 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -191.980515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.980515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.980515 (E_RNA) where: Base-Base interactions energy: -119.217 where: short stacking energy: -54.538 Base-Backbone interact. energy: -0.082 local terms energy: -72.681221 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -116.212213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.212213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.212213 (E_RNA) where: Base-Base interactions energy: -61.266 where: short stacking energy: -50.239 Base-Backbone interact. energy: -0.052 local terms energy: -54.894745 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -3.151 tors. eta vs tors. theta energy: -9.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -87.715926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.715926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.715926 (E_RNA) where: Base-Base interactions energy: -34.123 where: short stacking energy: -29.381 Base-Backbone interact. energy: -0.068 local terms energy: -53.524438 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -7.138 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -11.947 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: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -74.828220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.828220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.828220 (E_RNA) where: Base-Base interactions energy: -32.179 where: short stacking energy: -28.957 Base-Backbone interact. energy: 0.068 local terms energy: -42.716617 where: bonds (distance) C4'-P energy: -10.367 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -0.159 tors. eta vs tors. theta energy: -0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -80.918772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.918772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.918772 (E_RNA) where: Base-Base interactions energy: -37.085 where: short stacking energy: -14.308 Base-Backbone interact. energy: -0.290 local terms energy: -43.543761 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -5.013 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: 1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -238.598982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.598982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.598982 (E_RNA) where: Base-Base interactions energy: -162.077 where: short stacking energy: -66.652 Base-Backbone interact. energy: -0.098 local terms energy: -76.424290 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -19.398 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: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -233.210851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.210851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.210851 (E_RNA) where: Base-Base interactions energy: -150.526 where: short stacking energy: -49.953 Base-Backbone interact. energy: -0.388 local terms energy: -82.297543 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -193.778850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.778850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.778850 (E_RNA) where: Base-Base interactions energy: -121.760 where: short stacking energy: -59.877 Base-Backbone interact. energy: 0.136 local terms energy: -72.155112 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -17.260 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: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -213.121221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.121221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.121221 (E_RNA) where: Base-Base interactions energy: -144.158 where: short stacking energy: -56.136 Base-Backbone interact. energy: 0.013 local terms energy: -68.976727 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -195.898639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.898639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.898639 (E_RNA) where: Base-Base interactions energy: -125.820 where: short stacking energy: -61.481 Base-Backbone interact. energy: -0.053 local terms energy: -70.025429 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -16.829 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: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -184.768971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.768971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.768971 (E_RNA) where: Base-Base interactions energy: -115.012 where: short stacking energy: -59.228 Base-Backbone interact. energy: 0.746 local terms energy: -70.502788 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -105.175332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.175332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.175332 (E_RNA) where: Base-Base interactions energy: -48.126 where: short stacking energy: -42.803 Base-Backbone interact. energy: -0.486 local terms energy: -56.563606 where: bonds (distance) C4'-P energy: -7.769 bonds (distance) P-C4' energy: -11.953 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -97.896273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.896273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.896273 (E_RNA) where: Base-Base interactions energy: -38.476 where: short stacking energy: -38.476 Base-Backbone interact. energy: 0.035 local terms energy: -59.455213 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -5.006 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: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -95.432181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.432181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.432181 (E_RNA) where: Base-Base interactions energy: -43.519 where: short stacking energy: -29.320 Base-Backbone interact. energy: -0.053 local terms energy: -51.859835 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -11.603 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -79.683713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.683713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.683713 (E_RNA) where: Base-Base interactions energy: -31.394 where: short stacking energy: -31.394 Base-Backbone interact. energy: -0.067 local terms energy: -48.222454 where: bonds (distance) C4'-P energy: -10.364 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -3.511 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -233.004261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.004261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.004261 (E_RNA) where: Base-Base interactions energy: -157.753 where: short stacking energy: -60.125 Base-Backbone interact. energy: -0.171 local terms energy: -75.080590 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -17.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -230.149736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.149736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.149736 (E_RNA) where: Base-Base interactions energy: -154.825 where: short stacking energy: -61.502 Base-Backbone interact. energy: -1.335 local terms energy: -73.989880 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -21.254 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: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -199.719688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.719688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.719688 (E_RNA) where: Base-Base interactions energy: -123.085 where: short stacking energy: -58.295 Base-Backbone interact. energy: -0.118 local terms energy: -76.517010 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -197.770717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.770717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.770717 (E_RNA) where: Base-Base interactions energy: -125.796 where: short stacking energy: -64.614 Base-Backbone interact. energy: -0.103 local terms energy: -71.871065 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -219.960348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.960348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.960348 (E_RNA) where: Base-Base interactions energy: -143.368 where: short stacking energy: -61.626 Base-Backbone interact. energy: 0.548 local terms energy: -77.140842 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -151.004490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.004490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.004490 (E_RNA) where: Base-Base interactions energy: -89.765 where: short stacking energy: -45.719 Base-Backbone interact. energy: -0.011 local terms energy: -61.229107 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -10.739 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -12.804 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: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -104.200278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.200278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.200278 (E_RNA) where: Base-Base interactions energy: -45.861 where: short stacking energy: -40.138 Base-Backbone interact. energy: -0.849 local terms energy: -57.490465 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -6.348 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: 187 Temperature: 1.250000 Total energy: -80.545348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.545348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.545348 (E_RNA) where: Base-Base interactions energy: -27.381 where: short stacking energy: -21.209 Base-Backbone interact. energy: -0.117 local terms energy: -53.047919 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: 1.144 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: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -80.708289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.708289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.708289 (E_RNA) where: Base-Base interactions energy: -36.858 where: short stacking energy: -35.580 Base-Backbone interact. energy: 0.894 local terms energy: -44.744495 where: bonds (distance) C4'-P energy: -6.877 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -9.623 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -77.942753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.942753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.942753 (E_RNA) where: Base-Base interactions energy: -32.014 where: short stacking energy: -13.458 Base-Backbone interact. energy: 0.492 local terms energy: -46.421079 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -10.278 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: 1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -241.136419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.136419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.136419 (E_RNA) where: Base-Base interactions energy: -162.178 where: short stacking energy: -63.676 Base-Backbone interact. energy: -0.090 local terms energy: -78.869259 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -17.514 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: 188 Temperature: 0.950000 Total energy: -225.861553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.861553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.861553 (E_RNA) where: Base-Base interactions energy: -153.109 where: short stacking energy: -68.678 Base-Backbone interact. energy: -0.117 local terms energy: -72.634855 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -210.780014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.780014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.780014 (E_RNA) where: Base-Base interactions energy: -134.640 where: short stacking energy: -65.027 Base-Backbone interact. energy: -0.030 local terms energy: -76.110318 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -199.034973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.034973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.034973 (E_RNA) where: Base-Base interactions energy: -122.711 where: short stacking energy: -57.817 Base-Backbone interact. energy: -0.004 local terms energy: -76.319668 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -207.794729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.794729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.794729 (E_RNA) where: Base-Base interactions energy: -136.142 where: short stacking energy: -56.652 Base-Backbone interact. energy: -0.429 local terms energy: -71.224118 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -9.832 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -133.635845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.635845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.635845 (E_RNA) where: Base-Base interactions energy: -70.516 where: short stacking energy: -36.187 Base-Backbone interact. energy: -0.112 local terms energy: -63.007086 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -98.329647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.329647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.329647 (E_RNA) where: Base-Base interactions energy: -41.752 where: short stacking energy: -27.941 Base-Backbone interact. energy: -0.187 local terms energy: -56.391079 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -111.912502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.912502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.912502 (E_RNA) where: Base-Base interactions energy: -48.857 where: short stacking energy: -35.736 Base-Backbone interact. energy: -0.100 local terms energy: -62.955851 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -8.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -93.912666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.912666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.912666 (E_RNA) where: Base-Base interactions energy: -34.798 where: short stacking energy: -34.430 Base-Backbone interact. energy: -0.087 local terms energy: -59.027275 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -4.285 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -98.791088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.791088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.791088 (E_RNA) where: Base-Base interactions energy: -44.178 where: short stacking energy: -33.681 Base-Backbone interact. energy: -0.005 local terms energy: -54.607453 where: bonds (distance) C4'-P energy: -8.016 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -234.258089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.258089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.258089 (E_RNA) where: Base-Base interactions energy: -154.326 where: short stacking energy: -59.566 Base-Backbone interact. energy: 0.130 local terms energy: -80.062159 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -230.454120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.454120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.454120 (E_RNA) where: Base-Base interactions energy: -146.295 where: short stacking energy: -67.607 Base-Backbone interact. energy: -3.128 local terms energy: -81.031236 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -201.714283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.714283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.714283 (E_RNA) where: Base-Base interactions energy: -129.040 where: short stacking energy: -65.772 Base-Backbone interact. energy: -0.110 local terms energy: -72.563738 where: bonds (distance) C4'-P energy: -10.565 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -21.861 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: 189 Temperature: 1.050000 Total energy: -202.291510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.291510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.291510 (E_RNA) where: Base-Base interactions energy: -132.788 where: short stacking energy: -51.843 Base-Backbone interact. energy: -0.270 local terms energy: -69.233017 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -16.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -195.663738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.663738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.663738 (E_RNA) where: Base-Base interactions energy: -121.901 where: short stacking energy: -64.842 Base-Backbone interact. energy: -0.709 local terms energy: -73.054250 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -8.859 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: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -168.353091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.353091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.353091 (E_RNA) where: Base-Base interactions energy: -110.304 where: short stacking energy: -48.491 Base-Backbone interact. energy: -0.087 local terms energy: -57.961952 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -10.054 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -9.979 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: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -93.793546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.793546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.793546 (E_RNA) where: Base-Base interactions energy: -39.798 where: short stacking energy: -39.798 Base-Backbone interact. energy: -0.007 local terms energy: -53.989106 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -85.927216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.927216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.927216 (E_RNA) where: Base-Base interactions energy: -40.729 where: short stacking energy: -35.095 Base-Backbone interact. energy: -0.056 local terms energy: -45.142494 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -9.067 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -4.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -89.471755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.471755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.471755 (E_RNA) where: Base-Base interactions energy: -34.630 where: short stacking energy: -34.381 Base-Backbone interact. energy: -0.125 local terms energy: -54.716347 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -7.831 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: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -84.609587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.609587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.609587 (E_RNA) where: Base-Base interactions energy: -33.068 where: short stacking energy: -28.755 Base-Backbone interact. energy: 1.401 local terms energy: -52.942539 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -8.588 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -6.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -231.339226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.339226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.339226 (E_RNA) where: Base-Base interactions energy: -147.358 where: short stacking energy: -68.745 Base-Backbone interact. energy: -0.380 local terms energy: -83.601415 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -229.996006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.996006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.996006 (E_RNA) where: Base-Base interactions energy: -162.302 where: short stacking energy: -70.309 Base-Backbone interact. energy: -0.019 local terms energy: -67.674877 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -192.625833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.625833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.625833 (E_RNA) where: Base-Base interactions energy: -122.911 where: short stacking energy: -59.929 Base-Backbone interact. energy: -0.830 local terms energy: -68.884526 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -9.454 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -215.970734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.970734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.970734 (E_RNA) where: Base-Base interactions energy: -140.634 where: short stacking energy: -60.258 Base-Backbone interact. energy: -0.012 local terms energy: -75.324695 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -19.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -192.741223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.741223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.741223 (E_RNA) where: Base-Base interactions energy: -123.142 where: short stacking energy: -63.549 Base-Backbone interact. energy: 0.205 local terms energy: -69.803817 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -12.731 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: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -149.685522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.685522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.685522 (E_RNA) where: Base-Base interactions energy: -88.866 where: short stacking energy: -41.400 Base-Backbone interact. energy: 1.203 local terms energy: -62.022242 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -7.734 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: 190 Temperature: 1.200000 Total energy: -91.202475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.202475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.202475 (E_RNA) where: Base-Base interactions energy: -32.264 where: short stacking energy: -32.264 Base-Backbone interact. energy: -0.194 local terms energy: -58.744526 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -4.387 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: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -89.750934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.750934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.750934 (E_RNA) where: Base-Base interactions energy: -30.558 where: short stacking energy: -26.114 Base-Backbone interact. energy: 0.015 local terms energy: -59.207894 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -2.118 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: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -79.781561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.781561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.781561 (E_RNA) where: Base-Base interactions energy: -22.880 where: short stacking energy: -17.849 Base-Backbone interact. energy: -0.137 local terms energy: -56.764475 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -82.128914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.128914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.128914 (E_RNA) where: Base-Base interactions energy: -30.850 where: short stacking energy: -29.662 Base-Backbone interact. energy: -0.362 local terms energy: -50.917231 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -10.327 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -235.766760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.766760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.766760 (E_RNA) where: Base-Base interactions energy: -148.134 where: short stacking energy: -69.723 Base-Backbone interact. energy: -1.800 local terms energy: -85.832828 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -236.621736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.621736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.621736 (E_RNA) where: Base-Base interactions energy: -155.507 where: short stacking energy: -60.866 Base-Backbone interact. energy: -0.648 local terms energy: -80.466538 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -10.879 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: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -203.272188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.272188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.272188 (E_RNA) where: Base-Base interactions energy: -133.819 where: short stacking energy: -52.572 Base-Backbone interact. energy: -0.144 local terms energy: -69.309135 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -14.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -193.761198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.761198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.761198 (E_RNA) where: Base-Base interactions energy: -120.596 where: short stacking energy: -57.920 Base-Backbone interact. energy: -0.001 local terms energy: -73.163699 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -15.192 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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -214.902276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.902276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.902276 (E_RNA) where: Base-Base interactions energy: -139.662 where: short stacking energy: -66.010 Base-Backbone interact. energy: -1.639 local terms energy: -73.601267 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -161.045737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.045737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.045737 (E_RNA) where: Base-Base interactions energy: -98.596 where: short stacking energy: -54.530 Base-Backbone interact. energy: -0.061 local terms energy: -62.388295 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -12.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -102.381302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.381302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.381302 (E_RNA) where: Base-Base interactions energy: -39.184 where: short stacking energy: -37.286 Base-Backbone interact. energy: 0.015 local terms energy: -63.211931 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -91.126602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.126602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.126602 (E_RNA) where: Base-Base interactions energy: -37.425 where: short stacking energy: -36.974 Base-Backbone interact. energy: 0.126 local terms energy: -53.827272 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: 0.472 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: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -94.868820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.868820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.868820 (E_RNA) where: Base-Base interactions energy: -42.085 where: short stacking energy: -32.346 Base-Backbone interact. energy: -0.119 local terms energy: -52.664865 where: bonds (distance) C4'-P energy: -8.575 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -7.722 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: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -75.794749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.794749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.794749 (E_RNA) where: Base-Base interactions energy: -29.194 where: short stacking energy: -29.189 Base-Backbone interact. energy: -0.321 local terms energy: -46.279993 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -9.412 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: 0.438 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: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -233.524929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.524929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.524929 (E_RNA) where: Base-Base interactions energy: -153.294 where: short stacking energy: -69.351 Base-Backbone interact. energy: -1.126 local terms energy: -79.104682 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -236.313535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.313535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.313535 (E_RNA) where: Base-Base interactions energy: -156.772 where: short stacking energy: -63.179 Base-Backbone interact. energy: -0.110 local terms energy: -79.431133 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -20.051 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: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -197.843740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.843740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.843740 (E_RNA) where: Base-Base interactions energy: -126.751 where: short stacking energy: -55.900 Base-Backbone interact. energy: -0.245 local terms energy: -70.847895 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -14.993 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: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -208.949284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.949284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.949284 (E_RNA) where: Base-Base interactions energy: -132.710 where: short stacking energy: -58.173 Base-Backbone interact. energy: -0.000 local terms energy: -76.238510 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -193.319069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.319069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.319069 (E_RNA) where: Base-Base interactions energy: -130.549 where: short stacking energy: -48.564 Base-Backbone interact. energy: -1.177 local terms energy: -61.592727 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -12.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -150.961714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.961714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.961714 (E_RNA) where: Base-Base interactions energy: -91.185 where: short stacking energy: -38.343 Base-Backbone interact. energy: -0.692 local terms energy: -59.085149 where: bonds (distance) C4'-P energy: -10.081 bonds (distance) P-C4' energy: -11.798 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -10.674 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: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -118.703419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.703419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.703419 (E_RNA) where: Base-Base interactions energy: -62.883 where: short stacking energy: -35.490 Base-Backbone interact. energy: -0.017 local terms energy: -55.803722 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -95.185409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.185409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.185409 (E_RNA) where: Base-Base interactions energy: -43.559 where: short stacking energy: -39.361 Base-Backbone interact. energy: -0.152 local terms energy: -51.474498 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -81.761056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.761056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.761056 (E_RNA) where: Base-Base interactions energy: -30.120 where: short stacking energy: -29.448 Base-Backbone interact. energy: -0.053 local terms energy: -51.587671 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -11.212 flat angles P-C4'-P energy: -6.314 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -80.349616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.349616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.349616 (E_RNA) where: Base-Base interactions energy: -27.791 where: short stacking energy: -25.678 Base-Backbone interact. energy: -0.253 local terms energy: -52.305052 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -3.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -234.812552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.812552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.812552 (E_RNA) where: Base-Base interactions energy: -154.083 where: short stacking energy: -76.500 Base-Backbone interact. energy: -0.348 local terms energy: -80.381611 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -8.995 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: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -205.601200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.601200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.601200 (E_RNA) where: Base-Base interactions energy: -140.596 where: short stacking energy: -61.231 Base-Backbone interact. energy: -0.004 local terms energy: -65.001374 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -4.198 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -236.283291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.283291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.283291 (E_RNA) where: Base-Base interactions energy: -162.970 where: short stacking energy: -64.084 Base-Backbone interact. energy: -0.538 local terms energy: -72.775583 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -182.328093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.328093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.328093 (E_RNA) where: Base-Base interactions energy: -117.237 where: short stacking energy: -49.849 Base-Backbone interact. energy: -0.684 local terms energy: -64.407369 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -11.539 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -13.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -195.124776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.124776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.124776 (E_RNA) where: Base-Base interactions energy: -127.965 where: short stacking energy: -54.694 Base-Backbone interact. energy: -0.005 local terms energy: -67.154900 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -11.358 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -13.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -178.680620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.680620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.680620 (E_RNA) where: Base-Base interactions energy: -110.157 where: short stacking energy: -44.223 Base-Backbone interact. energy: -0.096 local terms energy: -68.428022 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -12.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -88.582205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.582205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.582205 (E_RNA) where: Base-Base interactions energy: -29.998 where: short stacking energy: -26.210 Base-Backbone interact. energy: -0.218 local terms energy: -58.366644 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -83.865158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.865158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.865158 (E_RNA) where: Base-Base interactions energy: -46.445 where: short stacking energy: -30.440 Base-Backbone interact. energy: -0.400 local terms energy: -37.020488 where: bonds (distance) C4'-P energy: -8.400 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -10.664 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: 1.109 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: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -88.278745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.278745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.278745 (E_RNA) where: Base-Base interactions energy: -41.791 where: short stacking energy: -21.040 Base-Backbone interact. energy: -0.139 local terms energy: -46.348772 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -10.392 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -78.110979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.110979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.110979 (E_RNA) where: Base-Base interactions energy: -25.985 where: short stacking energy: -25.985 Base-Backbone interact. energy: 3.048 local terms energy: -55.173921 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -7.298 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: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -224.202693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.202693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.202693 (E_RNA) where: Base-Base interactions energy: -147.190 where: short stacking energy: -65.436 Base-Backbone interact. energy: -0.726 local terms energy: -76.286713 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -200.929004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.929004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.929004 (E_RNA) where: Base-Base interactions energy: -126.541 where: short stacking energy: -61.328 Base-Backbone interact. energy: -0.047 local terms energy: -74.340520 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -189.440740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.440740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.440740 (E_RNA) where: Base-Base interactions energy: -122.044 where: short stacking energy: -63.152 Base-Backbone interact. energy: -0.006 local terms energy: -67.391310 where: bonds (distance) C4'-P energy: -9.762 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -14.674 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: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -228.072885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.072885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.072885 (E_RNA) where: Base-Base interactions energy: -162.869 where: short stacking energy: -64.842 Base-Backbone interact. energy: -0.116 local terms energy: -65.087996 where: bonds (distance) C4'-P energy: -10.343 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -18.449 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: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -188.423600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.423600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.423600 (E_RNA) where: Base-Base interactions energy: -119.594 where: short stacking energy: -49.533 Base-Backbone interact. energy: -0.084 local terms energy: -68.745482 where: bonds (distance) C4'-P energy: -10.023 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -190.944340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.944340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.944340 (E_RNA) where: Base-Base interactions energy: -116.383 where: short stacking energy: -59.562 Base-Backbone interact. energy: -0.294 local terms energy: -74.266448 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -106.446947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.446947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.446947 (E_RNA) where: Base-Base interactions energy: -51.115 where: short stacking energy: -18.232 Base-Backbone interact. energy: -1.458 local terms energy: -53.873682 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -10.965 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -2.655 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: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -89.380672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.380672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.380672 (E_RNA) where: Base-Base interactions energy: -40.280 where: short stacking energy: -31.937 Base-Backbone interact. energy: -0.023 local terms energy: -49.076876 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -10.830 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -92.522368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.522368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.522368 (E_RNA) where: Base-Base interactions energy: -47.364 where: short stacking energy: -29.849 Base-Backbone interact. energy: -0.186 local terms energy: -44.972970 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -9.887 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: 0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -81.499042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.499042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.499042 (E_RNA) where: Base-Base interactions energy: -37.220 where: short stacking energy: -37.220 Base-Backbone interact. energy: -0.001 local terms energy: -44.278018 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -6.278 flat angles P-C4'-P energy: -3.089 tors. eta vs tors. theta energy: -4.268 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: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -232.888048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.888048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.888048 (E_RNA) where: Base-Base interactions energy: -155.509 where: short stacking energy: -72.183 Base-Backbone interact. energy: -0.317 local terms energy: -77.062101 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -21.013 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: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -198.067540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.067540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.067540 (E_RNA) where: Base-Base interactions energy: -124.363 where: short stacking energy: -58.729 Base-Backbone interact. energy: -0.154 local terms energy: -73.550646 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -13.885 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: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -197.361965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.361965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.361965 (E_RNA) where: Base-Base interactions energy: -124.424 where: short stacking energy: -62.262 Base-Backbone interact. energy: -0.006 local terms energy: -72.931385 where: bonds (distance) C4'-P energy: -10.954 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -196.524742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.524742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.524742 (E_RNA) where: Base-Base interactions energy: -124.058 where: short stacking energy: -59.813 Base-Backbone interact. energy: -0.228 local terms energy: -72.239399 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -14.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -223.194787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.194787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.194787 (E_RNA) where: Base-Base interactions energy: -150.526 where: short stacking energy: -65.293 Base-Backbone interact. energy: -0.675 local terms energy: -71.993899 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -16.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -178.344451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.344451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.344451 (E_RNA) where: Base-Base interactions energy: -107.123 where: short stacking energy: -60.439 Base-Backbone interact. energy: -0.001 local terms energy: -71.220041 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -116.967122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.967122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.967122 (E_RNA) where: Base-Base interactions energy: -59.830 where: short stacking energy: -46.299 Base-Backbone interact. energy: -0.173 local terms energy: -56.964083 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -10.987 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -11.893 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: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -95.831567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.831567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.831567 (E_RNA) where: Base-Base interactions energy: -40.151 where: short stacking energy: -33.611 Base-Backbone interact. energy: -0.530 local terms energy: -55.150936 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -9.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -84.831927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.831927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.831927 (E_RNA) where: Base-Base interactions energy: -30.362 where: short stacking energy: -29.435 Base-Backbone interact. energy: -0.633 local terms energy: -53.837179 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -11.433 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -5.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -104.170475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.170475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.170475 (E_RNA) where: Base-Base interactions energy: -56.197 where: short stacking energy: -27.531 Base-Backbone interact. energy: 0.332 local terms energy: -48.305614 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -7.699 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -4.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -233.235413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.235413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.235413 (E_RNA) where: Base-Base interactions energy: -152.659 where: short stacking energy: -61.700 Base-Backbone interact. energy: -1.314 local terms energy: -79.262921 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -19.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -192.181555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.181555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.181555 (E_RNA) where: Base-Base interactions energy: -125.152 where: short stacking energy: -64.294 Base-Backbone interact. energy: -0.001 local terms energy: -67.029099 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -14.423 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: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -200.911647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.911647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.911647 (E_RNA) where: Base-Base interactions energy: -134.339 where: short stacking energy: -64.081 Base-Backbone interact. energy: -0.465 local terms energy: -66.106840 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -6.668 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -17.591 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: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -183.553540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.553540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.553540 (E_RNA) where: Base-Base interactions energy: -112.764 where: short stacking energy: -60.526 Base-Backbone interact. energy: -0.161 local terms energy: -70.628462 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -12.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -213.884213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.884213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.884213 (E_RNA) where: Base-Base interactions energy: -142.145 where: short stacking energy: -56.282 Base-Backbone interact. energy: -0.563 local terms energy: -71.176022 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -16.535 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: 196 Temperature: 1.150000 Total energy: -186.091114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.091114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.091114 (E_RNA) where: Base-Base interactions energy: -115.639 where: short stacking energy: -53.736 Base-Backbone interact. energy: 0.609 local terms energy: -71.060778 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -156.438200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.438200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.438200 (E_RNA) where: Base-Base interactions energy: -100.467 where: short stacking energy: -38.075 Base-Backbone interact. energy: -0.119 local terms energy: -55.852045 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -85.155372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.155372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.155372 (E_RNA) where: Base-Base interactions energy: -32.114 where: short stacking energy: -18.780 Base-Backbone interact. energy: -0.242 local terms energy: -52.799693 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -7.347 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -2.849 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: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -129.293842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.293842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.293842 (E_RNA) where: Base-Base interactions energy: -74.573 where: short stacking energy: -43.001 Base-Backbone interact. energy: -0.855 local terms energy: -53.865107 where: bonds (distance) C4'-P energy: -9.397 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -71.373790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.373790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.373790 (E_RNA) where: Base-Base interactions energy: -37.616 where: short stacking energy: -12.168 Base-Backbone interact. energy: 0.850 local terms energy: -34.607332 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -2.392 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: 0.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -235.246769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.246769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.246769 (E_RNA) where: Base-Base interactions energy: -155.865 where: short stacking energy: -67.952 Base-Backbone interact. energy: -0.548 local terms energy: -78.833440 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -21.356 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: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -217.028496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.028496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.028496 (E_RNA) where: Base-Base interactions energy: -136.164 where: short stacking energy: -68.930 Base-Backbone interact. energy: -1.054 local terms energy: -79.810820 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -12.041 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -200.498563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.498563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.498563 (E_RNA) where: Base-Base interactions energy: -127.015 where: short stacking energy: -64.955 Base-Backbone interact. energy: -0.804 local terms energy: -72.679380 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -222.818538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.818538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.818538 (E_RNA) where: Base-Base interactions energy: -148.011 where: short stacking energy: -58.043 Base-Backbone interact. energy: -0.130 local terms energy: -74.677767 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -10.051 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: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -183.021088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.021088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.021088 (E_RNA) where: Base-Base interactions energy: -112.780 where: short stacking energy: -60.399 Base-Backbone interact. energy: 0.292 local terms energy: -70.533617 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -180.629433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.629433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.629433 (E_RNA) where: Base-Base interactions energy: -110.027 where: short stacking energy: -54.620 Base-Backbone interact. energy: -0.218 local terms energy: -70.384650 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -12.698 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: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -177.465004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.465004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.465004 (E_RNA) where: Base-Base interactions energy: -118.802 where: short stacking energy: -58.667 Base-Backbone interact. energy: -0.126 local terms energy: -58.536624 where: bonds (distance) C4'-P energy: -10.383 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -3.741 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: 197 Temperature: 1.250000 Total energy: -146.569277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.569277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.569277 (E_RNA) where: Base-Base interactions energy: -88.337 where: short stacking energy: -38.777 Base-Backbone interact. energy: -0.941 local terms energy: -57.291234 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -11.504 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -10.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -81.599428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.599428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.599428 (E_RNA) where: Base-Base interactions energy: -22.116 where: short stacking energy: -22.116 Base-Backbone interact. energy: 0.159 local terms energy: -59.643209 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -88.807701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.807701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.807701 (E_RNA) where: Base-Base interactions energy: -36.992 where: short stacking energy: -29.888 Base-Backbone interact. energy: -0.698 local terms energy: -51.117942 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -9.892 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -4.477 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: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -218.031536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.031536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.031536 (E_RNA) where: Base-Base interactions energy: -145.487 where: short stacking energy: -73.085 Base-Backbone interact. energy: -0.013 local terms energy: -72.531487 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -22.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -223.191440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.191440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.191440 (E_RNA) where: Base-Base interactions energy: -146.759 where: short stacking energy: -63.760 Base-Backbone interact. energy: -0.610 local terms energy: -75.822732 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -21.355 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: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -221.976969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.976969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.976969 (E_RNA) where: Base-Base interactions energy: -154.413 where: short stacking energy: -64.356 Base-Backbone interact. energy: -0.108 local terms energy: -67.456640 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -14.510 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: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -192.799109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.799109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.799109 (E_RNA) where: Base-Base interactions energy: -121.011 where: short stacking energy: -63.439 Base-Backbone interact. energy: -0.014 local terms energy: -71.774577 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -187.105090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.105090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.105090 (E_RNA) where: Base-Base interactions energy: -119.687 where: short stacking energy: -59.672 Base-Backbone interact. energy: -0.002 local terms energy: -67.415262 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -7.904 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -17.689 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: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -153.834915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.834915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.834915 (E_RNA) where: Base-Base interactions energy: -88.363 where: short stacking energy: -43.180 Base-Backbone interact. energy: -1.465 local terms energy: -64.007072 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -110.974053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.974053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.974053 (E_RNA) where: Base-Base interactions energy: -52.278 where: short stacking energy: -39.232 Base-Backbone interact. energy: -0.196 local terms energy: -58.500274 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -172.192653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.192653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.192653 (E_RNA) where: Base-Base interactions energy: -102.643 where: short stacking energy: -51.315 Base-Backbone interact. energy: -0.158 local terms energy: -69.391255 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -13.551 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: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -94.500160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.500160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.500160 (E_RNA) where: Base-Base interactions energy: -36.297 where: short stacking energy: -26.633 Base-Backbone interact. energy: 1.901 local terms energy: -60.104044 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -1.930 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: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -72.297109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.297109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.297109 (E_RNA) where: Base-Base interactions energy: -20.944 where: short stacking energy: -20.944 Base-Backbone interact. energy: -0.195 local terms energy: -51.158454 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -215.425872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.425872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.425872 (E_RNA) where: Base-Base interactions energy: -131.258 where: short stacking energy: -72.167 Base-Backbone interact. energy: -0.337 local terms energy: -83.830862 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -25.078 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: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -234.178483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.178483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.178483 (E_RNA) where: Base-Base interactions energy: -161.342 where: short stacking energy: -60.941 Base-Backbone interact. energy: -0.559 local terms energy: -72.277466 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -17.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -219.649329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.649329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.649329 (E_RNA) where: Base-Base interactions energy: -149.907 where: short stacking energy: -72.788 Base-Backbone interact. energy: -0.291 local terms energy: -69.452080 where: bonds (distance) C4'-P energy: -9.196 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -187.568181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.568181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.568181 (E_RNA) where: Base-Base interactions energy: -120.931 where: short stacking energy: -45.250 Base-Backbone interact. energy: -0.095 local terms energy: -66.541857 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -12.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -187.789614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.789614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.789614 (E_RNA) where: Base-Base interactions energy: -117.558 where: short stacking energy: -63.364 Base-Backbone interact. energy: -0.006 local terms energy: -70.226397 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -16.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -132.310571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.310571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.310571 (E_RNA) where: Base-Base interactions energy: -71.123 where: short stacking energy: -54.262 Base-Backbone interact. energy: -0.032 local terms energy: -61.155011 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -11.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -159.716942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.716942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.716942 (E_RNA) where: Base-Base interactions energy: -95.237 where: short stacking energy: -55.765 Base-Backbone interact. energy: -0.780 local terms energy: -63.699232 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -12.456 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -12.397 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: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -178.257737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.257737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.257737 (E_RNA) where: Base-Base interactions energy: -107.137 where: short stacking energy: -50.240 Base-Backbone interact. energy: -0.162 local terms energy: -70.958983 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -10.335 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: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -93.345610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.345610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.345610 (E_RNA) where: Base-Base interactions energy: -36.200 where: short stacking energy: -36.200 Base-Backbone interact. energy: -0.246 local terms energy: -56.900046 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -11.877 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -8.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -97.160498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.160498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.160498 (E_RNA) where: Base-Base interactions energy: -41.460 where: short stacking energy: -33.994 Base-Backbone interact. energy: -0.099 local terms energy: -55.601625 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -237.110209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.110209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.110209 (E_RNA) where: Base-Base interactions energy: -160.739 where: short stacking energy: -66.579 Base-Backbone interact. energy: -0.098 local terms energy: -76.273258 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -200.952325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.952325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.952325 (E_RNA) where: Base-Base interactions energy: -127.542 where: short stacking energy: -60.012 Base-Backbone interact. energy: -0.104 local terms energy: -73.306961 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -222.469661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.469661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.469661 (E_RNA) where: Base-Base interactions energy: -146.449 where: short stacking energy: -66.162 Base-Backbone interact. energy: -1.215 local terms energy: -74.805556 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -197.645648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.645648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.645648 (E_RNA) where: Base-Base interactions energy: -127.073 where: short stacking energy: -56.000 Base-Backbone interact. energy: -0.692 local terms energy: -69.880743 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -14.998 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: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -186.539715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.539715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.539715 (E_RNA) where: Base-Base interactions energy: -128.182 where: short stacking energy: -48.573 Base-Backbone interact. energy: 0.379 local terms energy: -58.737153 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -8.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -127.586163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.586163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.586163 (E_RNA) where: Base-Base interactions energy: -62.475 where: short stacking energy: -30.353 Base-Backbone interact. energy: -0.591 local terms energy: -64.520274 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -6.917 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: 200 Temperature: 1.200000 Total energy: -161.725573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.725573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.725573 (E_RNA) where: Base-Base interactions energy: -98.105 where: short stacking energy: -38.901 Base-Backbone interact. energy: -0.537 local terms energy: -63.083342 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -11.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -148.949865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.949865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.949865 (E_RNA) where: Base-Base interactions energy: -81.703 where: short stacking energy: -44.680 Base-Backbone interact. energy: -0.013 local terms energy: -67.234240 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -4.650 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -79.489723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.489723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.489723 (E_RNA) where: Base-Base interactions energy: -34.130 where: short stacking energy: -30.281 Base-Backbone interact. energy: 1.154 local terms energy: -46.514015 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -2.643 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: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -84.453900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.453900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.453900 (E_RNA) where: Base-Base interactions energy: -37.846 where: short stacking energy: -35.699 Base-Backbone interact. energy: -0.014 local terms energy: -46.593710 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -238.283708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.283708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.283708 (E_RNA) where: Base-Base interactions energy: -169.165 where: short stacking energy: -62.761 Base-Backbone interact. energy: -0.261 local terms energy: -68.858086 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -10.156 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -17.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -226.713144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.713144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.713144 (E_RNA) where: Base-Base interactions energy: -151.824 where: short stacking energy: -67.957 Base-Backbone interact. energy: -0.180 local terms energy: -74.709253 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -5.017 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -204.918502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.918502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.918502 (E_RNA) where: Base-Base interactions energy: -135.051 where: short stacking energy: -61.523 Base-Backbone interact. energy: -0.018 local terms energy: -69.849677 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -211.504842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.504842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.504842 (E_RNA) where: Base-Base interactions energy: -135.690 where: short stacking energy: -63.630 Base-Backbone interact. energy: -0.003 local terms energy: -75.812263 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -20.151 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: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -187.976051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.976051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.976051 (E_RNA) where: Base-Base interactions energy: -118.216 where: short stacking energy: -58.183 Base-Backbone interact. energy: -0.033 local terms energy: -69.727124 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -19.365 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: 201 Temperature: 1.150000 Total energy: -180.498286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.498286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.498286 (E_RNA) where: Base-Base interactions energy: -113.365 where: short stacking energy: -61.672 Base-Backbone interact. energy: 0.040 local terms energy: -67.172906 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -11.776 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -18.012 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: 201 Temperature: 1.200000 Total energy: -118.837514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.837514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.837514 (E_RNA) where: Base-Base interactions energy: -57.285 where: short stacking energy: -40.791 Base-Backbone interact. energy: 0.630 local terms energy: -62.182801 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -10.560 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -11.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -88.920036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.920036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.920036 (E_RNA) where: Base-Base interactions energy: -34.915 where: short stacking energy: -30.129 Base-Backbone interact. energy: -0.188 local terms energy: -53.816208 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -104.689536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.689536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.689536 (E_RNA) where: Base-Base interactions energy: -56.424 where: short stacking energy: -41.208 Base-Backbone interact. energy: -0.407 local terms energy: -47.859301 where: bonds (distance) C4'-P energy: -5.023 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -80.967431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.967431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.967431 (E_RNA) where: Base-Base interactions energy: -34.059 where: short stacking energy: -22.204 Base-Backbone interact. energy: -0.644 local terms energy: -46.264502 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -4.747 tors. eta vs tors. theta energy: 3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -233.756084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.756084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.756084 (E_RNA) where: Base-Base interactions energy: -159.475 where: short stacking energy: -60.908 Base-Backbone interact. energy: -0.358 local terms energy: -73.923704 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -220.113270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.113270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.113270 (E_RNA) where: Base-Base interactions energy: -151.598 where: short stacking energy: -64.909 Base-Backbone interact. energy: 0.228 local terms energy: -68.742779 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -17.746 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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -211.420698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.420698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.420698 (E_RNA) where: Base-Base interactions energy: -139.287 where: short stacking energy: -63.974 Base-Backbone interact. energy: -0.129 local terms energy: -72.004173 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -7.190 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: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -193.332271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.332271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.332271 (E_RNA) where: Base-Base interactions energy: -121.739 where: short stacking energy: -49.751 Base-Backbone interact. energy: -0.233 local terms energy: -71.359829 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -15.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -190.234228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.234228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.234228 (E_RNA) where: Base-Base interactions energy: -127.527 where: short stacking energy: -50.782 Base-Backbone interact. energy: -0.315 local terms energy: -62.392134 where: bonds (distance) C4'-P energy: -8.131 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -15.830 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: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -185.670668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.670668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.670668 (E_RNA) where: Base-Base interactions energy: -122.928 where: short stacking energy: -51.641 Base-Backbone interact. energy: -0.289 local terms energy: -62.454008 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -111.322499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.322499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.322499 (E_RNA) where: Base-Base interactions energy: -43.926 where: short stacking energy: -43.507 Base-Backbone interact. energy: 0.280 local terms energy: -67.676325 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -11.402 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -13.575 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: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -93.180300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.180300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.180300 (E_RNA) where: Base-Base interactions energy: -40.503 where: short stacking energy: -24.118 Base-Backbone interact. energy: -0.636 local terms energy: -52.041016 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -83.509409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.509409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.509409 (E_RNA) where: Base-Base interactions energy: -28.984 where: short stacking energy: -28.885 Base-Backbone interact. energy: -0.137 local terms energy: -54.388479 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -3.439 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: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -76.736004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.736004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.736004 (E_RNA) where: Base-Base interactions energy: -26.995 where: short stacking energy: -18.737 Base-Backbone interact. energy: -0.132 local terms energy: -49.609508 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -3.468 tors. eta vs tors. theta energy: -5.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -231.183009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.183009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.183009 (E_RNA) where: Base-Base interactions energy: -157.237 where: short stacking energy: -64.376 Base-Backbone interact. energy: -0.102 local terms energy: -73.844007 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -214.052104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.052104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.052104 (E_RNA) where: Base-Base interactions energy: -132.283 where: short stacking energy: -58.120 Base-Backbone interact. energy: 0.720 local terms energy: -82.489233 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -211.376583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.376583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.376583 (E_RNA) where: Base-Base interactions energy: -144.753 where: short stacking energy: -58.905 Base-Backbone interact. energy: -1.778 local terms energy: -64.845616 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -11.169 flat angles C4'-P-C4' energy: -10.856 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -190.495713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.495713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.495713 (E_RNA) where: Base-Base interactions energy: -127.016 where: short stacking energy: -53.153 Base-Backbone interact. energy: -0.031 local terms energy: -63.448346 where: bonds (distance) C4'-P energy: -10.482 bonds (distance) P-C4' energy: -10.576 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -17.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -189.141199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.141199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.141199 (E_RNA) where: Base-Base interactions energy: -130.710 where: short stacking energy: -61.449 Base-Backbone interact. energy: -0.077 local terms energy: -58.354088 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -4.640 tors. eta vs tors. theta energy: -12.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -206.267913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.267913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.267913 (E_RNA) where: Base-Base interactions energy: -135.257 where: short stacking energy: -57.327 Base-Backbone interact. energy: -0.267 local terms energy: -70.744320 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -20.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -108.738974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.738974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.738974 (E_RNA) where: Base-Base interactions energy: -59.307 where: short stacking energy: -29.169 Base-Backbone interact. energy: -0.167 local terms energy: -49.265244 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -9.790 flat angles P-C4'-P energy: -3.127 tors. eta vs tors. theta energy: -0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -105.161274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.161274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.161274 (E_RNA) where: Base-Base interactions energy: -62.183 where: short stacking energy: -41.226 Base-Backbone interact. energy: -0.131 local terms energy: -42.847425 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -1.781 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: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -86.529623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.529623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.529623 (E_RNA) where: Base-Base interactions energy: -37.356 where: short stacking energy: -37.356 Base-Backbone interact. energy: -0.024 local terms energy: -49.149893 where: bonds (distance) C4'-P energy: -7.778 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -89.135228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.135228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.135228 (E_RNA) where: Base-Base interactions energy: -34.913 where: short stacking energy: -33.766 Base-Backbone interact. energy: -0.120 local terms energy: -54.101718 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -236.143744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.143744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.143744 (E_RNA) where: Base-Base interactions energy: -157.851 where: short stacking energy: -61.505 Base-Backbone interact. energy: -0.119 local terms energy: -78.173812 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -208.227206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.227206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.227206 (E_RNA) where: Base-Base interactions energy: -142.088 where: short stacking energy: -56.254 Base-Backbone interact. energy: -1.140 local terms energy: -64.999497 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -8.398 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: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -191.128407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.128407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.128407 (E_RNA) where: Base-Base interactions energy: -119.451 where: short stacking energy: -59.922 Base-Backbone interact. energy: -0.010 local terms energy: -71.667809 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -14.769 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: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -202.034653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.034653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.034653 (E_RNA) where: Base-Base interactions energy: -133.423 where: short stacking energy: -48.052 Base-Backbone interact. energy: -0.867 local terms energy: -67.744364 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -10.182 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -218.248740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.248740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.248740 (E_RNA) where: Base-Base interactions energy: -146.753 where: short stacking energy: -56.596 Base-Backbone interact. energy: -0.574 local terms energy: -70.921374 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -16.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -183.951233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.951233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.951233 (E_RNA) where: Base-Base interactions energy: -112.827 where: short stacking energy: -55.872 Base-Backbone interact. energy: -0.004 local terms energy: -71.119884 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -18.142 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: 204 Temperature: 1.200000 Total energy: -96.042436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.042436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.042436 (E_RNA) where: Base-Base interactions energy: -49.336 where: short stacking energy: -39.703 Base-Backbone interact. energy: -0.136 local terms energy: -46.570238 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -9.843 flat angles C4'-P-C4' energy: -8.964 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -3.790 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: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -98.931194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.931194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.931194 (E_RNA) where: Base-Base interactions energy: -45.850 where: short stacking energy: -39.205 Base-Backbone interact. energy: -1.486 local terms energy: -51.594955 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -10.555 flat angles P-C4'-P energy: -4.235 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -90.706357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.706357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.706357 (E_RNA) where: Base-Base interactions energy: -29.346 where: short stacking energy: -29.346 Base-Backbone interact. energy: -0.026 local terms energy: -61.334151 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -11.046 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: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -82.505773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.505773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.505773 (E_RNA) where: Base-Base interactions energy: -35.064 where: short stacking energy: -30.125 Base-Backbone interact. energy: -0.772 local terms energy: -46.669275 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -8.700 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -238.191339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.191339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.191339 (E_RNA) where: Base-Base interactions energy: -163.741 where: short stacking energy: -62.796 Base-Backbone interact. energy: -0.355 local terms energy: -74.095565 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -18.822 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: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -201.303057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.303057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.303057 (E_RNA) where: Base-Base interactions energy: -127.774 where: short stacking energy: -66.682 Base-Backbone interact. energy: -0.009 local terms energy: -73.519888 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -14.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -216.701134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.701134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.701134 (E_RNA) where: Base-Base interactions energy: -142.561 where: short stacking energy: -59.206 Base-Backbone interact. energy: -0.408 local terms energy: -73.732700 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -215.733182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.733182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.733182 (E_RNA) where: Base-Base interactions energy: -147.844 where: short stacking energy: -63.203 Base-Backbone interact. energy: -0.630 local terms energy: -67.258980 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -202.684155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.684155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.684155 (E_RNA) where: Base-Base interactions energy: -130.346 where: short stacking energy: -69.077 Base-Backbone interact. energy: -1.173 local terms energy: -71.165006 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -22.743 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: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -194.799020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.799020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.799020 (E_RNA) where: Base-Base interactions energy: -120.105 where: short stacking energy: -63.844 Base-Backbone interact. energy: 1.437 local terms energy: -76.131550 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -103.172280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.172280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.172280 (E_RNA) where: Base-Base interactions energy: -41.740 where: short stacking energy: -29.254 Base-Backbone interact. energy: -0.107 local terms energy: -61.325655 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -89.138094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.138094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.138094 (E_RNA) where: Base-Base interactions energy: -35.966 where: short stacking energy: -34.483 Base-Backbone interact. energy: -0.215 local terms energy: -52.957703 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -80.135400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.135400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.135400 (E_RNA) where: Base-Base interactions energy: -27.564 where: short stacking energy: -16.301 Base-Backbone interact. energy: -0.455 local terms energy: -52.116736 where: bonds (distance) C4'-P energy: -10.343 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: 2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -80.886526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.886526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.886526 (E_RNA) where: Base-Base interactions energy: -34.153 where: short stacking energy: -27.288 Base-Backbone interact. energy: -0.121 local terms energy: -46.612321 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -231.194256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.194256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.194256 (E_RNA) where: Base-Base interactions energy: -150.986 where: short stacking energy: -53.564 Base-Backbone interact. energy: 0.142 local terms energy: -80.349674 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -199.474177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.474177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.474177 (E_RNA) where: Base-Base interactions energy: -124.088 where: short stacking energy: -55.798 Base-Backbone interact. energy: 1.355 local terms energy: -76.741784 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -16.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -227.699503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.699503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.699503 (E_RNA) where: Base-Base interactions energy: -156.680 where: short stacking energy: -60.358 Base-Backbone interact. energy: -0.114 local terms energy: -70.906044 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -15.008 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: 206 Temperature: 1.050000 Total energy: -211.272566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.272566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.272566 (E_RNA) where: Base-Base interactions energy: -137.701 where: short stacking energy: -56.656 Base-Backbone interact. energy: -0.187 local terms energy: -73.384377 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -175.410156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.410156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.410156 (E_RNA) where: Base-Base interactions energy: -109.185 where: short stacking energy: -57.194 Base-Backbone interact. energy: -0.623 local terms energy: -65.602232 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -11.960 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: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -193.031090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.031090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.031090 (E_RNA) where: Base-Base interactions energy: -124.403 where: short stacking energy: -54.755 Base-Backbone interact. energy: -1.544 local terms energy: -67.083997 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -12.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -89.816908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.816908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.816908 (E_RNA) where: Base-Base interactions energy: -35.664 where: short stacking energy: -23.643 Base-Backbone interact. energy: -0.356 local terms energy: -53.797437 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -1.946 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: 206 Temperature: 1.250000 Total energy: -88.709304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.709304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.709304 (E_RNA) where: Base-Base interactions energy: -29.004 where: short stacking energy: -29.004 Base-Backbone interact. energy: -0.840 local terms energy: -58.865226 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -76.335206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.335206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.335206 (E_RNA) where: Base-Base interactions energy: -27.351 where: short stacking energy: -17.469 Base-Backbone interact. energy: -0.643 local terms energy: -48.341302 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -9.322 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: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -83.497859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.497859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.497859 (E_RNA) where: Base-Base interactions energy: -26.778 where: short stacking energy: -26.778 Base-Backbone interact. energy: -0.233 local terms energy: -56.486236 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -239.455595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.455595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.455595 (E_RNA) where: Base-Base interactions energy: -166.140 where: short stacking energy: -58.788 Base-Backbone interact. energy: -0.135 local terms energy: -73.180737 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -18.186 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: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -231.793662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.793662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.793662 (E_RNA) where: Base-Base interactions energy: -152.569 where: short stacking energy: -57.976 Base-Backbone interact. energy: -0.972 local terms energy: -78.252814 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -12.574 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: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -204.913739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.913739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.913739 (E_RNA) where: Base-Base interactions energy: -126.701 where: short stacking energy: -67.960 Base-Backbone interact. energy: -0.014 local terms energy: -78.199562 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -194.342442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.342442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.342442 (E_RNA) where: Base-Base interactions energy: -124.792 where: short stacking energy: -55.537 Base-Backbone interact. energy: -1.080 local terms energy: -68.470412 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -11.543 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -18.768 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: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -174.604950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.604950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.604950 (E_RNA) where: Base-Base interactions energy: -102.115 where: short stacking energy: -46.415 Base-Backbone interact. energy: -0.814 local terms energy: -71.675629 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -11.110 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: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -189.089034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.089034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.089034 (E_RNA) where: Base-Base interactions energy: -119.955 where: short stacking energy: -51.001 Base-Backbone interact. energy: -0.625 local terms energy: -68.508516 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -12.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -107.497925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.497925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.497925 (E_RNA) where: Base-Base interactions energy: -44.419 where: short stacking energy: -38.627 Base-Backbone interact. energy: -0.128 local terms energy: -62.951353 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -90.768581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.768581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.768581 (E_RNA) where: Base-Base interactions energy: -41.315 where: short stacking energy: -30.374 Base-Backbone interact. energy: -1.133 local terms energy: -48.320303 where: bonds (distance) C4'-P energy: -10.539 bonds (distance) P-C4' energy: -7.324 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -100.260022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.260022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.260022 (E_RNA) where: Base-Base interactions energy: -41.757 where: short stacking energy: -39.131 Base-Backbone interact. energy: 0.379 local terms energy: -58.881925 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -78.893353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.893353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.893353 (E_RNA) where: Base-Base interactions energy: -35.579 where: short stacking energy: -25.290 Base-Backbone interact. energy: -0.075 local terms energy: -43.239905 where: bonds (distance) C4'-P energy: -9.464 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -8.704 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: 2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -236.015560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.015560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.015560 (E_RNA) where: Base-Base interactions energy: -170.226 where: short stacking energy: -66.854 Base-Backbone interact. energy: -0.106 local terms energy: -65.683445 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -14.451 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: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -226.870953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.870953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.870953 (E_RNA) where: Base-Base interactions energy: -147.557 where: short stacking energy: -62.893 Base-Backbone interact. energy: -0.090 local terms energy: -79.223963 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -19.868 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: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -203.541158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.541158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.541158 (E_RNA) where: Base-Base interactions energy: -128.133 where: short stacking energy: -61.195 Base-Backbone interact. energy: -1.590 local terms energy: -73.818470 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -195.324313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.324313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.324313 (E_RNA) where: Base-Base interactions energy: -118.481 where: short stacking energy: -64.706 Base-Backbone interact. energy: -0.032 local terms energy: -76.810781 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -16.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -192.157554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.157554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.157554 (E_RNA) where: Base-Base interactions energy: -124.039 where: short stacking energy: -62.363 Base-Backbone interact. energy: -0.078 local terms energy: -68.040871 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -12.313 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: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -176.407700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.407700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.407700 (E_RNA) where: Base-Base interactions energy: -110.574 where: short stacking energy: -48.297 Base-Backbone interact. energy: -0.063 local terms energy: -65.770568 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -13.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -97.812081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.812081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.812081 (E_RNA) where: Base-Base interactions energy: -34.196 where: short stacking energy: -34.196 Base-Backbone interact. energy: 0.199 local terms energy: -63.814457 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -9.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -100.832640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.832640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.832640 (E_RNA) where: Base-Base interactions energy: -38.790 where: short stacking energy: -38.434 Base-Backbone interact. energy: 0.275 local terms energy: -62.317980 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -10.006 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: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -86.781347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.781347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.781347 (E_RNA) where: Base-Base interactions energy: -32.579 where: short stacking energy: -32.579 Base-Backbone interact. energy: -0.011 local terms energy: -54.191505 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -11.509 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -87.595726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.595726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.595726 (E_RNA) where: Base-Base interactions energy: -33.384 where: short stacking energy: -27.963 Base-Backbone interact. energy: 2.649 local terms energy: -56.860889 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -4.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -235.560479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.560479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.560479 (E_RNA) where: Base-Base interactions energy: -153.099 where: short stacking energy: -58.473 Base-Backbone interact. energy: -0.099 local terms energy: -82.362486 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -225.587205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.587205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.587205 (E_RNA) where: Base-Base interactions energy: -146.839 where: short stacking energy: -61.903 Base-Backbone interact. energy: -0.675 local terms energy: -78.072914 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -202.373534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.373534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.373534 (E_RNA) where: Base-Base interactions energy: -124.019 where: short stacking energy: -63.550 Base-Backbone interact. energy: -0.007 local terms energy: -78.347471 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -207.517694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.517694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.517694 (E_RNA) where: Base-Base interactions energy: -137.878 where: short stacking energy: -64.555 Base-Backbone interact. energy: 1.276 local terms energy: -70.915534 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -13.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -187.379213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.379213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.379213 (E_RNA) where: Base-Base interactions energy: -117.563 where: short stacking energy: -49.817 Base-Backbone interact. energy: -0.631 local terms energy: -69.184855 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -174.397526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.397526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.397526 (E_RNA) where: Base-Base interactions energy: -102.094 where: short stacking energy: -42.969 Base-Backbone interact. energy: -1.269 local terms energy: -71.034006 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -14.057 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: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -95.296709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.296709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.296709 (E_RNA) where: Base-Base interactions energy: -32.406 where: short stacking energy: -32.406 Base-Backbone interact. energy: -0.134 local terms energy: -62.756269 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -91.750792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.750792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.750792 (E_RNA) where: Base-Base interactions energy: -32.539 where: short stacking energy: -32.539 Base-Backbone interact. energy: -0.071 local terms energy: -59.141488 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -105.495304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.495304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.495304 (E_RNA) where: Base-Base interactions energy: -40.389 where: short stacking energy: -37.071 Base-Backbone interact. energy: -0.009 local terms energy: -65.097515 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -10.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -74.007632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.007632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.007632 (E_RNA) where: Base-Base interactions energy: -35.512 where: short stacking energy: -25.057 Base-Backbone interact. energy: -0.204 local terms energy: -38.291591 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -10.294 flat angles C4'-P-C4' energy: -10.828 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: 1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -233.120186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.120186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.120186 (E_RNA) where: Base-Base interactions energy: -156.059 where: short stacking energy: -67.457 Base-Backbone interact. energy: -0.354 local terms energy: -76.707206 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -232.059379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.059379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.059379 (E_RNA) where: Base-Base interactions energy: -158.928 where: short stacking energy: -65.969 Base-Backbone interact. energy: -0.570 local terms energy: -72.562091 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -16.729 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: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -203.459933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.459933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.459933 (E_RNA) where: Base-Base interactions energy: -127.561 where: short stacking energy: -65.830 Base-Backbone interact. energy: -0.085 local terms energy: -75.813236 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -20.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -209.442048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.442048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.442048 (E_RNA) where: Base-Base interactions energy: -134.744 where: short stacking energy: -69.944 Base-Backbone interact. energy: -0.001 local terms energy: -74.697247 where: bonds (distance) C4'-P energy: -10.057 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -195.383418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.383418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.383418 (E_RNA) where: Base-Base interactions energy: -121.165 where: short stacking energy: -61.029 Base-Backbone interact. energy: -0.018 local terms energy: -74.200345 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -21.173 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: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -154.962477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.962477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.962477 (E_RNA) where: Base-Base interactions energy: -93.787 where: short stacking energy: -43.356 Base-Backbone interact. energy: -0.166 local terms energy: -61.008841 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -9.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -108.901231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.901231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.901231 (E_RNA) where: Base-Base interactions energy: -56.491 where: short stacking energy: -30.533 Base-Backbone interact. energy: -0.599 local terms energy: -51.811629 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -101.141529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.141529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.141529 (E_RNA) where: Base-Base interactions energy: -58.123 where: short stacking energy: -23.479 Base-Backbone interact. energy: -0.163 local terms energy: -42.855777 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -0.060 tors. eta vs tors. theta energy: -3.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -96.008573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.008573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.008573 (E_RNA) where: Base-Base interactions energy: -43.407 where: short stacking energy: -22.582 Base-Backbone interact. energy: -0.212 local terms energy: -52.389121 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -1.384 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: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -89.168143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.168143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.168143 (E_RNA) where: Base-Base interactions energy: -39.702 where: short stacking energy: -19.224 Base-Backbone interact. energy: -0.487 local terms energy: -48.979379 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: 1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -239.462236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.462236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.462236 (E_RNA) where: Base-Base interactions energy: -166.240 where: short stacking energy: -66.908 Base-Backbone interact. energy: 0.164 local terms energy: -73.386360 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -232.573819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.573819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.573819 (E_RNA) where: Base-Base interactions energy: -152.608 where: short stacking energy: -65.309 Base-Backbone interact. energy: -0.063 local terms energy: -79.903127 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -199.972020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.972020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.972020 (E_RNA) where: Base-Base interactions energy: -132.439 where: short stacking energy: -57.639 Base-Backbone interact. energy: -0.068 local terms energy: -67.464871 where: bonds (distance) C4'-P energy: -9.676 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -212.140132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.140132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.140132 (E_RNA) where: Base-Base interactions energy: -141.484 where: short stacking energy: -62.924 Base-Backbone interact. energy: -0.104 local terms energy: -70.551894 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -17.207 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: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -184.826938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.826938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.826938 (E_RNA) where: Base-Base interactions energy: -116.408 where: short stacking energy: -60.689 Base-Backbone interact. energy: -0.013 local terms energy: -68.405884 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -122.718433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.718433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.718433 (E_RNA) where: Base-Base interactions energy: -66.176 where: short stacking energy: -35.466 Base-Backbone interact. energy: -0.113 local terms energy: -56.430008 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -137.653075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.653075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.653075 (E_RNA) where: Base-Base interactions energy: -73.119 where: short stacking energy: -40.669 Base-Backbone interact. energy: -0.288 local terms energy: -64.246091 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -9.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -138.732285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.732285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.732285 (E_RNA) where: Base-Base interactions energy: -83.354 where: short stacking energy: -39.403 Base-Backbone interact. energy: -0.298 local terms energy: -55.079807 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -115.529777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.529777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.529777 (E_RNA) where: Base-Base interactions energy: -60.440 where: short stacking energy: -31.254 Base-Backbone interact. energy: -0.154 local terms energy: -54.935232 where: bonds (distance) C4'-P energy: -11.513 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -2.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -83.660422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.660422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.660422 (E_RNA) where: Base-Base interactions energy: -38.626 where: short stacking energy: -21.054 Base-Backbone interact. energy: 0.143 local terms energy: -45.177036 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -11.796 flat angles C4'-P-C4' energy: -9.771 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -3.004 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: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -240.815326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.815326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.815326 (E_RNA) where: Base-Base interactions energy: -158.338 where: short stacking energy: -67.778 Base-Backbone interact. energy: -0.124 local terms energy: -82.353573 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -232.658127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.658127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.658127 (E_RNA) where: Base-Base interactions energy: -159.451 where: short stacking energy: -55.381 Base-Backbone interact. energy: -0.460 local terms energy: -72.747943 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -5.408 tors. eta vs tors. theta energy: -18.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -221.432720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.432720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.432720 (E_RNA) where: Base-Base interactions energy: -148.807 where: short stacking energy: -53.972 Base-Backbone interact. energy: -0.387 local terms energy: -72.239309 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -14.704 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: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -201.445620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.445620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.445620 (E_RNA) where: Base-Base interactions energy: -125.822 where: short stacking energy: -64.388 Base-Backbone interact. energy: -0.001 local terms energy: -75.622044 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -20.809 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: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -182.868133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.868133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.868133 (E_RNA) where: Base-Base interactions energy: -115.188 where: short stacking energy: -53.316 Base-Backbone interact. energy: -0.613 local terms energy: -67.067048 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -16.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -114.166575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.166575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.166575 (E_RNA) where: Base-Base interactions energy: -45.877 where: short stacking energy: -43.163 Base-Backbone interact. energy: -0.772 local terms energy: -67.517804 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -11.369 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -13.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -169.863208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.863208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.863208 (E_RNA) where: Base-Base interactions energy: -104.240 where: short stacking energy: -50.483 Base-Backbone interact. energy: -0.202 local terms energy: -65.421228 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -13.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -147.602901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.602901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.602901 (E_RNA) where: Base-Base interactions energy: -89.339 where: short stacking energy: -46.868 Base-Backbone interact. energy: -0.321 local terms energy: -57.942767 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -11.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -94.482932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.482932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.482932 (E_RNA) where: Base-Base interactions energy: -38.531 where: short stacking energy: -34.031 Base-Backbone interact. energy: -0.291 local terms energy: -55.661504 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -75.693699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.693699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.693699 (E_RNA) where: Base-Base interactions energy: -27.934 where: short stacking energy: -23.843 Base-Backbone interact. energy: -0.224 local terms energy: -47.535584 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: 4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -233.544754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.544754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.544754 (E_RNA) where: Base-Base interactions energy: -162.687 where: short stacking energy: -72.227 Base-Backbone interact. energy: -0.132 local terms energy: -70.726016 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -231.611846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.611846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.611846 (E_RNA) where: Base-Base interactions energy: -164.354 where: short stacking energy: -59.520 Base-Backbone interact. energy: -0.096 local terms energy: -67.162267 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -15.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -227.426166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.426166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.426166 (E_RNA) where: Base-Base interactions energy: -159.071 where: short stacking energy: -60.765 Base-Backbone interact. energy: -0.222 local terms energy: -68.133112 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -10.968 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -15.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -203.232740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.232740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.232740 (E_RNA) where: Base-Base interactions energy: -128.967 where: short stacking energy: -62.430 Base-Backbone interact. energy: 0.748 local terms energy: -75.013794 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -189.954720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.954720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.954720 (E_RNA) where: Base-Base interactions energy: -129.962 where: short stacking energy: -55.006 Base-Backbone interact. energy: -0.284 local terms energy: -59.708800 where: bonds (distance) C4'-P energy: -8.699 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -15.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -177.902199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.902199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.902199 (E_RNA) where: Base-Base interactions energy: -105.302 where: short stacking energy: -53.749 Base-Backbone interact. energy: -0.902 local terms energy: -71.697989 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -14.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -104.730188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.730188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.730188 (E_RNA) where: Base-Base interactions energy: -56.860 where: short stacking energy: -37.572 Base-Backbone interact. energy: -0.090 local terms energy: -47.779957 where: bonds (distance) C4'-P energy: -8.603 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -6.513 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: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -92.335572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.335572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.335572 (E_RNA) where: Base-Base interactions energy: -53.469 where: short stacking energy: -17.872 Base-Backbone interact. energy: -0.181 local terms energy: -38.685951 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: 5.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -80.398106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.398106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.398106 (E_RNA) where: Base-Base interactions energy: -27.996 where: short stacking energy: -27.996 Base-Backbone interact. energy: -0.192 local terms energy: -52.210265 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -1.435 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: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -71.099518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.099518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.099518 (E_RNA) where: Base-Base interactions energy: -20.686 where: short stacking energy: -14.733 Base-Backbone interact. energy: 0.651 local terms energy: -51.064549 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: 3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -235.175172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.175172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.175172 (E_RNA) where: Base-Base interactions energy: -160.822 where: short stacking energy: -62.433 Base-Backbone interact. energy: -0.070 local terms energy: -74.283070 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -13.918 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: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -231.023921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.023921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.023921 (E_RNA) where: Base-Base interactions energy: -150.709 where: short stacking energy: -60.925 Base-Backbone interact. energy: -0.120 local terms energy: -80.194864 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -18.592 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: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -232.054419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.054419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.054419 (E_RNA) where: Base-Base interactions energy: -160.478 where: short stacking energy: -62.974 Base-Backbone interact. energy: -0.150 local terms energy: -71.425861 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -18.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -189.986369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.986369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.986369 (E_RNA) where: Base-Base interactions energy: -121.458 where: short stacking energy: -60.937 Base-Backbone interact. energy: -0.065 local terms energy: -68.463611 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -7.705 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -197.255522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.255522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.255522 (E_RNA) where: Base-Base interactions energy: -125.927 where: short stacking energy: -57.086 Base-Backbone interact. energy: -1.658 local terms energy: -69.670980 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -14.322 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: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -189.035409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.035409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.035409 (E_RNA) where: Base-Base interactions energy: -121.446 where: short stacking energy: -51.814 Base-Backbone interact. energy: -0.081 local terms energy: -67.508666 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -118.812113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.812113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.812113 (E_RNA) where: Base-Base interactions energy: -58.383 where: short stacking energy: -37.867 Base-Backbone interact. energy: 1.538 local terms energy: -61.966910 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -11.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -98.891287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.891287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.891287 (E_RNA) where: Base-Base interactions energy: -56.839 where: short stacking energy: -53.116 Base-Backbone interact. energy: -0.185 local terms energy: -41.867071 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -8.743 flat angles P-C4'-P energy: -2.960 tors. eta vs tors. theta energy: -7.471 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: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -97.652118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.652118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.652118 (E_RNA) where: Base-Base interactions energy: -48.559 where: short stacking energy: -41.365 Base-Backbone interact. energy: 1.390 local terms energy: -50.482755 where: bonds (distance) C4'-P energy: -8.530 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: -8.400 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: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -82.840975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.840975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.840975 (E_RNA) where: Base-Base interactions energy: -27.176 where: short stacking energy: -26.629 Base-Backbone interact. energy: 0.649 local terms energy: -56.313600 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -231.111151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.111151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.111151 (E_RNA) where: Base-Base interactions energy: -157.283 where: short stacking energy: -64.196 Base-Backbone interact. energy: -0.113 local terms energy: -73.715656 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -234.449623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.449623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.449623 (E_RNA) where: Base-Base interactions energy: -155.806 where: short stacking energy: -72.276 Base-Backbone interact. energy: -0.787 local terms energy: -77.857042 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -230.297946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.297946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.297946 (E_RNA) where: Base-Base interactions energy: -152.006 where: short stacking energy: -65.331 Base-Backbone interact. energy: -1.133 local terms energy: -77.158941 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -198.422039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.422039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.422039 (E_RNA) where: Base-Base interactions energy: -130.127 where: short stacking energy: -55.590 Base-Backbone interact. energy: -0.743 local terms energy: -67.552404 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -9.609 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -14.815 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: 215 Temperature: 1.100000 Total energy: -190.233850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.233850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.233850 (E_RNA) where: Base-Base interactions energy: -118.735 where: short stacking energy: -58.370 Base-Backbone interact. energy: -0.001 local terms energy: -71.497658 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -13.928 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: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -192.053810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.053810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.053810 (E_RNA) where: Base-Base interactions energy: -129.745 where: short stacking energy: -65.122 Base-Backbone interact. energy: -0.123 local terms energy: -62.185747 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -14.987 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: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -96.105822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.105822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.105822 (E_RNA) where: Base-Base interactions energy: -38.584 where: short stacking energy: -33.756 Base-Backbone interact. energy: -0.194 local terms energy: -57.327785 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -3.795 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: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -88.984954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.984954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.984954 (E_RNA) where: Base-Base interactions energy: -41.841 where: short stacking energy: -31.776 Base-Backbone interact. energy: -0.099 local terms energy: -47.044941 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -4.485 tors. eta vs tors. theta energy: 0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -85.513783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.513783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.513783 (E_RNA) where: Base-Base interactions energy: -31.885 where: short stacking energy: -25.800 Base-Backbone interact. energy: -0.422 local terms energy: -53.206450 where: bonds (distance) C4'-P energy: -10.404 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -4.976 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: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -80.751961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.751961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.751961 (E_RNA) where: Base-Base interactions energy: -29.276 where: short stacking energy: -17.889 Base-Backbone interact. energy: -1.648 local terms energy: -49.827831 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: 6.861 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: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -230.575506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.575506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.575506 (E_RNA) where: Base-Base interactions energy: -148.516 where: short stacking energy: -72.160 Base-Backbone interact. energy: -0.105 local terms energy: -81.954342 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -235.351801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.351801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.351801 (E_RNA) where: Base-Base interactions energy: -157.837 where: short stacking energy: -59.867 Base-Backbone interact. energy: -0.752 local terms energy: -76.762451 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -206.173055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.173055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.173055 (E_RNA) where: Base-Base interactions energy: -130.027 where: short stacking energy: -47.851 Base-Backbone interact. energy: -0.865 local terms energy: -75.281121 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -10.480 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: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -221.304351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.304351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.304351 (E_RNA) where: Base-Base interactions energy: -153.167 where: short stacking energy: -57.346 Base-Backbone interact. energy: -0.158 local terms energy: -67.979396 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -13.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -195.059208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.059208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.059208 (E_RNA) where: Base-Base interactions energy: -127.331 where: short stacking energy: -62.138 Base-Backbone interact. energy: -0.350 local terms energy: -67.377916 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -20.912 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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -179.696339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.696339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.696339 (E_RNA) where: Base-Base interactions energy: -103.697 where: short stacking energy: -47.358 Base-Backbone interact. energy: -0.728 local terms energy: -75.271460 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -95.580070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.580070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.580070 (E_RNA) where: Base-Base interactions energy: -35.265 where: short stacking energy: -35.028 Base-Backbone interact. energy: -0.230 local terms energy: -60.085612 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -11.060 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -7.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -89.949743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.949743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.949743 (E_RNA) where: Base-Base interactions energy: -39.164 where: short stacking energy: -37.054 Base-Backbone interact. energy: -0.027 local terms energy: -50.758697 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -9.383 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -83.198509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.198509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.198509 (E_RNA) where: Base-Base interactions energy: -29.982 where: short stacking energy: -27.691 Base-Backbone interact. energy: -0.205 local terms energy: -53.011279 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -10.676 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -78.559327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.559327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.559327 (E_RNA) where: Base-Base interactions energy: -30.427 where: short stacking energy: -26.571 Base-Backbone interact. energy: -0.155 local terms energy: -47.977117 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -9.798 flat angles C4'-P-C4' energy: -10.674 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -2.368 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: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -229.316877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.316877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.316877 (E_RNA) where: Base-Base interactions energy: -148.645 where: short stacking energy: -60.641 Base-Backbone interact. energy: -0.100 local terms energy: -80.571573 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -19.710 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: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -238.966265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.966265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.966265 (E_RNA) where: Base-Base interactions energy: -156.042 where: short stacking energy: -56.551 Base-Backbone interact. energy: -0.380 local terms energy: -82.544225 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -202.287984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.287984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.287984 (E_RNA) where: Base-Base interactions energy: -126.597 where: short stacking energy: -57.115 Base-Backbone interact. energy: -0.075 local terms energy: -75.615982 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -189.064712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.064712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.064712 (E_RNA) where: Base-Base interactions energy: -124.612 where: short stacking energy: -52.772 Base-Backbone interact. energy: 0.847 local terms energy: -65.299658 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -14.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -216.969979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.969979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.969979 (E_RNA) where: Base-Base interactions energy: -148.069 where: short stacking energy: -55.232 Base-Backbone interact. energy: -0.210 local terms energy: -68.690911 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -16.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -181.284383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.284383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.284383 (E_RNA) where: Base-Base interactions energy: -113.805 where: short stacking energy: -54.012 Base-Backbone interact. energy: -0.026 local terms energy: -67.453739 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -11.931 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -16.088 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: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -102.744653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.744653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.744653 (E_RNA) where: Base-Base interactions energy: -42.156 where: short stacking energy: -42.156 Base-Backbone interact. energy: -0.094 local terms energy: -60.494851 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -114.483586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.483586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.483586 (E_RNA) where: Base-Base interactions energy: -60.557 where: short stacking energy: -42.233 Base-Backbone interact. energy: 0.131 local terms energy: -54.057205 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -7.635 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -8.681 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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -88.474656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.474656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.474656 (E_RNA) where: Base-Base interactions energy: -39.662 where: short stacking energy: -26.137 Base-Backbone interact. energy: -0.491 local terms energy: -48.320946 where: bonds (distance) C4'-P energy: -10.529 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -1.593 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: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -85.476753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.476753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.476753 (E_RNA) where: Base-Base interactions energy: -29.800 where: short stacking energy: -29.800 Base-Backbone interact. energy: -0.079 local terms energy: -55.597965 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -11.868 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -6.721 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: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -232.614955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.614955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.614955 (E_RNA) where: Base-Base interactions energy: -158.332 where: short stacking energy: -63.043 Base-Backbone interact. energy: -0.175 local terms energy: -74.108262 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -235.057530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.057530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.057530 (E_RNA) where: Base-Base interactions energy: -159.401 where: short stacking energy: -66.858 Base-Backbone interact. energy: -0.107 local terms energy: -75.549403 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -17.635 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: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -199.419981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.419981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.419981 (E_RNA) where: Base-Base interactions energy: -128.901 where: short stacking energy: -64.971 Base-Backbone interact. energy: -0.064 local terms energy: -70.455241 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -15.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -185.343020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.343020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.343020 (E_RNA) where: Base-Base interactions energy: -117.570 where: short stacking energy: -49.923 Base-Backbone interact. energy: 0.358 local terms energy: -68.131173 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -191.722156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.722156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.722156 (E_RNA) where: Base-Base interactions energy: -113.958 where: short stacking energy: -65.143 Base-Backbone interact. energy: 0.819 local terms energy: -78.583362 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -191.549699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.549699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.549699 (E_RNA) where: Base-Base interactions energy: -123.610 where: short stacking energy: -63.511 Base-Backbone interact. energy: -0.005 local terms energy: -67.935153 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -16.282 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: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -98.935776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.935776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.935776 (E_RNA) where: Base-Base interactions energy: -39.292 where: short stacking energy: -39.292 Base-Backbone interact. energy: -0.109 local terms energy: -59.535264 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -95.502591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.502591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.502591 (E_RNA) where: Base-Base interactions energy: -42.914 where: short stacking energy: -40.296 Base-Backbone interact. energy: -0.208 local terms energy: -52.380564 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -11.758 flat angles C4'-P-C4' energy: -9.090 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -87.424820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.424820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.424820 (E_RNA) where: Base-Base interactions energy: -36.810 where: short stacking energy: -30.348 Base-Backbone interact. energy: -0.074 local terms energy: -50.541229 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -7.994 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -95.854042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.854042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.854042 (E_RNA) where: Base-Base interactions energy: -46.111 where: short stacking energy: -35.858 Base-Backbone interact. energy: -0.050 local terms energy: -49.693121 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -10.954 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -235.029206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.029206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.029206 (E_RNA) where: Base-Base interactions energy: -157.582 where: short stacking energy: -72.721 Base-Backbone interact. energy: -0.165 local terms energy: -77.282579 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -18.956 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: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -238.826077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.826077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.826077 (E_RNA) where: Base-Base interactions energy: -162.839 where: short stacking energy: -67.083 Base-Backbone interact. energy: -0.969 local terms energy: -75.017988 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -14.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -196.987753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.987753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.987753 (E_RNA) where: Base-Base interactions energy: -124.225 where: short stacking energy: -59.836 Base-Backbone interact. energy: -0.014 local terms energy: -72.748893 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -15.698 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: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -186.725474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.725474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.725474 (E_RNA) where: Base-Base interactions energy: -118.239 where: short stacking energy: -54.144 Base-Backbone interact. energy: -0.131 local terms energy: -68.355247 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -10.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -182.365884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.365884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.365884 (E_RNA) where: Base-Base interactions energy: -118.027 where: short stacking energy: -54.322 Base-Backbone interact. energy: -0.009 local terms energy: -64.329524 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -10.192 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: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -190.151800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.151800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.151800 (E_RNA) where: Base-Base interactions energy: -124.619 where: short stacking energy: -58.173 Base-Backbone interact. energy: 0.171 local terms energy: -65.703871 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -93.620933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.620933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.620933 (E_RNA) where: Base-Base interactions energy: -41.299 where: short stacking energy: -41.299 Base-Backbone interact. energy: 3.198 local terms energy: -55.519329 where: bonds (distance) C4'-P energy: -11.513 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -91.401191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.401191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.401191 (E_RNA) where: Base-Base interactions energy: -36.176 where: short stacking energy: -28.862 Base-Backbone interact. energy: -0.006 local terms energy: -55.219343 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: 0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -96.429930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.429930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.429930 (E_RNA) where: Base-Base interactions energy: -48.186 where: short stacking energy: -33.786 Base-Backbone interact. energy: -0.320 local terms energy: -47.924350 where: bonds (distance) C4'-P energy: -11.480 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -4.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -86.753825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.753825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.753825 (E_RNA) where: Base-Base interactions energy: -31.411 where: short stacking energy: -19.344 Base-Backbone interact. energy: -0.019 local terms energy: -55.324145 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -4.409 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: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -249.528378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.528378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.528378 (E_RNA) where: Base-Base interactions energy: -164.922 where: short stacking energy: -69.113 Base-Backbone interact. energy: -0.918 local terms energy: -83.687465 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -228.640855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.640855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.640855 (E_RNA) where: Base-Base interactions energy: -159.371 where: short stacking energy: -61.148 Base-Backbone interact. energy: 0.348 local terms energy: -69.617408 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -196.683931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.683931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.683931 (E_RNA) where: Base-Base interactions energy: -126.605 where: short stacking energy: -59.942 Base-Backbone interact. energy: -0.088 local terms energy: -69.991404 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -15.232 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: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -190.874502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.874502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.874502 (E_RNA) where: Base-Base interactions energy: -122.120 where: short stacking energy: -59.295 Base-Backbone interact. energy: -0.006 local terms energy: -68.748328 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -195.746109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.746109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.746109 (E_RNA) where: Base-Base interactions energy: -118.274 where: short stacking energy: -46.068 Base-Backbone interact. energy: -0.226 local terms energy: -77.245850 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -172.928664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.928664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.928664 (E_RNA) where: Base-Base interactions energy: -110.140 where: short stacking energy: -48.641 Base-Backbone interact. energy: -0.338 local terms energy: -62.450421 where: bonds (distance) C4'-P energy: -8.794 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -10.197 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: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -98.160599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.160599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.160599 (E_RNA) where: Base-Base interactions energy: -38.964 where: short stacking energy: -34.552 Base-Backbone interact. energy: -0.172 local terms energy: -59.024950 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -90.494842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.494842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.494842 (E_RNA) where: Base-Base interactions energy: -33.283 where: short stacking energy: -32.555 Base-Backbone interact. energy: 0.121 local terms energy: -57.333750 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -5.309 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -83.612034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.612034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.612034 (E_RNA) where: Base-Base interactions energy: -38.682 where: short stacking energy: -38.682 Base-Backbone interact. energy: -0.136 local terms energy: -44.793663 where: bonds (distance) C4'-P energy: -7.034 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -7.471 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -81.777805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.777805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.777805 (E_RNA) where: Base-Base interactions energy: -40.482 where: short stacking energy: -39.949 Base-Backbone interact. energy: 0.084 local terms energy: -41.380036 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -5.980 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -2.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -235.420074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.420074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.420074 (E_RNA) where: Base-Base interactions energy: -155.625 where: short stacking energy: -57.478 Base-Backbone interact. energy: -0.108 local terms energy: -79.687092 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -16.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -222.898145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.898145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.898145 (E_RNA) where: Base-Base interactions energy: -150.898 where: short stacking energy: -53.484 Base-Backbone interact. energy: -0.103 local terms energy: -71.897152 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -16.088 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -198.664743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.664743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.664743 (E_RNA) where: Base-Base interactions energy: -128.817 where: short stacking energy: -64.822 Base-Backbone interact. energy: -0.050 local terms energy: -69.797097 where: bonds (distance) C4'-P energy: -9.486 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -192.061448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.061448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.061448 (E_RNA) where: Base-Base interactions energy: -120.105 where: short stacking energy: -51.729 Base-Backbone interact. energy: -0.126 local terms energy: -71.830699 where: bonds (distance) C4'-P energy: -9.954 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -20.931 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: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -207.775095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.775095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.775095 (E_RNA) where: Base-Base interactions energy: -136.475 where: short stacking energy: -60.005 Base-Backbone interact. energy: -0.110 local terms energy: -71.190011 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -17.822 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: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -169.905393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.905393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.905393 (E_RNA) where: Base-Base interactions energy: -105.815 where: short stacking energy: -51.696 Base-Backbone interact. energy: -0.115 local terms energy: -63.975921 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -12.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -92.457850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.457850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.457850 (E_RNA) where: Base-Base interactions energy: -32.551 where: short stacking energy: -27.954 Base-Backbone interact. energy: -0.049 local terms energy: -59.858289 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -5.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -83.835835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.835835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.835835 (E_RNA) where: Base-Base interactions energy: -28.291 where: short stacking energy: -28.291 Base-Backbone interact. energy: -0.101 local terms energy: -55.443001 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -87.986470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.986470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.986470 (E_RNA) where: Base-Base interactions energy: -33.976 where: short stacking energy: -26.081 Base-Backbone interact. energy: -0.068 local terms energy: -53.941521 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -84.212116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.212116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.212116 (E_RNA) where: Base-Base interactions energy: -34.277 where: short stacking energy: -32.414 Base-Backbone interact. energy: -0.095 local terms energy: -49.840124 where: bonds (distance) C4'-P energy: -9.919 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: -11.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -231.888953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.888953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.888953 (E_RNA) where: Base-Base interactions energy: -154.006 where: short stacking energy: -59.921 Base-Backbone interact. energy: -0.103 local terms energy: -77.780073 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -15.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -226.461167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.461167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.461167 (E_RNA) where: Base-Base interactions energy: -153.577 where: short stacking energy: -60.304 Base-Backbone interact. energy: -0.370 local terms energy: -72.514967 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -195.811222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.811222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.811222 (E_RNA) where: Base-Base interactions energy: -122.638 where: short stacking energy: -56.320 Base-Backbone interact. energy: -0.182 local terms energy: -72.990879 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -193.745332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.745332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.745332 (E_RNA) where: Base-Base interactions energy: -123.283 where: short stacking energy: -67.313 Base-Backbone interact. energy: -0.031 local terms energy: -70.431204 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -217.671220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.671220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.671220 (E_RNA) where: Base-Base interactions energy: -147.132 where: short stacking energy: -62.524 Base-Backbone interact. energy: 0.177 local terms energy: -70.716064 where: bonds (distance) C4'-P energy: -9.589 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -17.478 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: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -181.906831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.906831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.906831 (E_RNA) where: Base-Base interactions energy: -126.895 where: short stacking energy: -44.527 Base-Backbone interact. energy: -0.827 local terms energy: -54.184640 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -11.413 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -107.031342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.031342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.031342 (E_RNA) where: Base-Base interactions energy: -44.676 where: short stacking energy: -40.883 Base-Backbone interact. energy: -0.131 local terms energy: -62.224467 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -8.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -94.451024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.451024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.451024 (E_RNA) where: Base-Base interactions energy: -42.905 where: short stacking energy: -36.726 Base-Backbone interact. energy: -0.040 local terms energy: -51.505618 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -8.634 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: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -83.929146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.929146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.929146 (E_RNA) where: Base-Base interactions energy: -32.780 where: short stacking energy: -30.951 Base-Backbone interact. energy: -0.318 local terms energy: -50.831221 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -2.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -80.593752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.593752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.593752 (E_RNA) where: Base-Base interactions energy: -30.335 where: short stacking energy: -22.488 Base-Backbone interact. energy: -0.135 local terms energy: -50.124000 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -8.272 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -7.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -226.002020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.002020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.002020 (E_RNA) where: Base-Base interactions energy: -145.125 where: short stacking energy: -67.505 Base-Backbone interact. energy: -0.061 local terms energy: -80.816126 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -232.052150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.052150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.052150 (E_RNA) where: Base-Base interactions energy: -157.715 where: short stacking energy: -60.762 Base-Backbone interact. energy: -0.184 local terms energy: -74.153097 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -196.994885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.994885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.994885 (E_RNA) where: Base-Base interactions energy: -123.399 where: short stacking energy: -52.587 Base-Backbone interact. energy: -1.133 local terms energy: -72.463051 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -193.983771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.983771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.983771 (E_RNA) where: Base-Base interactions energy: -121.883 where: short stacking energy: -68.773 Base-Backbone interact. energy: -0.051 local terms energy: -72.049897 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -196.844832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.844832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.844832 (E_RNA) where: Base-Base interactions energy: -125.769 where: short stacking energy: -61.736 Base-Backbone interact. energy: -0.056 local terms energy: -71.020626 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -193.136757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.136757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.136757 (E_RNA) where: Base-Base interactions energy: -127.044 where: short stacking energy: -52.289 Base-Backbone interact. energy: -0.781 local terms energy: -65.311573 where: bonds (distance) C4'-P energy: -7.262 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -88.027472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.027472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.027472 (E_RNA) where: Base-Base interactions energy: -32.902 where: short stacking energy: -32.902 Base-Backbone interact. energy: 0.534 local terms energy: -55.659132 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -5.273 tors. eta vs tors. theta energy: -9.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -89.206937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.206937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.206937 (E_RNA) where: Base-Base interactions energy: -31.590 where: short stacking energy: -24.471 Base-Backbone interact. energy: -0.046 local terms energy: -57.570651 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -0.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -86.025404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.025404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.025404 (E_RNA) where: Base-Base interactions energy: -35.312 where: short stacking energy: -31.163 Base-Backbone interact. energy: -0.756 local terms energy: -49.957603 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -10.543 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -5.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -85.760869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.760869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.760869 (E_RNA) where: Base-Base interactions energy: -38.683 where: short stacking energy: -38.683 Base-Backbone interact. energy: -0.033 local terms energy: -47.045407 where: bonds (distance) C4'-P energy: -8.437 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -5.121 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -234.905796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.905796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.905796 (E_RNA) where: Base-Base interactions energy: -164.546 where: short stacking energy: -62.824 Base-Backbone interact. energy: -0.114 local terms energy: -70.245379 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -11.139 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: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -231.978191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.978191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.978191 (E_RNA) where: Base-Base interactions energy: -147.591 where: short stacking energy: -64.417 Base-Backbone interact. energy: -0.493 local terms energy: -83.893504 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -205.295099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.295099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.295099 (E_RNA) where: Base-Base interactions energy: -131.319 where: short stacking energy: -67.793 Base-Backbone interact. energy: -0.045 local terms energy: -73.931145 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -20.993 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: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -188.531604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.531604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.531604 (E_RNA) where: Base-Base interactions energy: -118.923 where: short stacking energy: -49.131 Base-Backbone interact. energy: -0.037 local terms energy: -69.571371 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -192.949816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.949816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.949816 (E_RNA) where: Base-Base interactions energy: -118.264 where: short stacking energy: -56.088 Base-Backbone interact. energy: -0.721 local terms energy: -73.965280 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -176.181959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.181959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.181959 (E_RNA) where: Base-Base interactions energy: -111.021 where: short stacking energy: -57.111 Base-Backbone interact. energy: -0.051 local terms energy: -65.110072 where: bonds (distance) C4'-P energy: -8.672 bonds (distance) P-C4' energy: -10.512 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -14.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -88.789036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.789036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.789036 (E_RNA) where: Base-Base interactions energy: -35.770 where: short stacking energy: -27.334 Base-Backbone interact. energy: 1.879 local terms energy: -54.898415 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -82.671309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.671309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.671309 (E_RNA) where: Base-Base interactions energy: -31.458 where: short stacking energy: -26.944 Base-Backbone interact. energy: -0.155 local terms energy: -51.058035 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: 2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -89.583719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.583719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.583719 (E_RNA) where: Base-Base interactions energy: -38.221 where: short stacking energy: -34.644 Base-Backbone interact. energy: -0.626 local terms energy: -50.736428 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -80.562380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.562380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.562380 (E_RNA) where: Base-Base interactions energy: -32.096 where: short stacking energy: -30.863 Base-Backbone interact. energy: -0.115 local terms energy: -48.350974 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -0.556 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: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -234.668540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.668540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.668540 (E_RNA) where: Base-Base interactions energy: -164.125 where: short stacking energy: -72.355 Base-Backbone interact. energy: -0.083 local terms energy: -70.460993 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -11.369 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -15.426 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: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -206.526265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.526265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.526265 (E_RNA) where: Base-Base interactions energy: -129.305 where: short stacking energy: -62.555 Base-Backbone interact. energy: -1.581 local terms energy: -75.640567 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -231.186987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.186987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.186987 (E_RNA) where: Base-Base interactions energy: -154.483 where: short stacking energy: -65.929 Base-Backbone interact. energy: -0.102 local terms energy: -76.601833 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -203.826526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.826526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.826526 (E_RNA) where: Base-Base interactions energy: -137.339 where: short stacking energy: -54.032 Base-Backbone interact. energy: -0.251 local terms energy: -66.237322 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -3.812 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -192.225532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.225532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.225532 (E_RNA) where: Base-Base interactions energy: -125.513 where: short stacking energy: -60.658 Base-Backbone interact. energy: -0.004 local terms energy: -66.708494 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -9.391 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -17.003 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: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -146.602178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.602178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.602178 (E_RNA) where: Base-Base interactions energy: -83.968 where: short stacking energy: -49.932 Base-Backbone interact. energy: -0.065 local terms energy: -62.570005 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -100.692172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.692172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.692172 (E_RNA) where: Base-Base interactions energy: -50.108 where: short stacking energy: -28.299 Base-Backbone interact. energy: -0.007 local terms energy: -50.578053 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: 2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -95.111424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.111424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.111424 (E_RNA) where: Base-Base interactions energy: -42.176 where: short stacking energy: -29.454 Base-Backbone interact. energy: 1.396 local terms energy: -54.331232 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -3.332 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -81.604989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.604989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.604989 (E_RNA) where: Base-Base interactions energy: -36.199 where: short stacking energy: -29.897 Base-Backbone interact. energy: -0.085 local terms energy: -45.320843 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -8.195 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -4.584 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: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -75.907729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.907729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.907729 (E_RNA) where: Base-Base interactions energy: -29.947 where: short stacking energy: -21.136 Base-Backbone interact. energy: -0.088 local terms energy: -45.872752 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -10.376 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -0.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -241.125514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.125514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.125514 (E_RNA) where: Base-Base interactions energy: -169.397 where: short stacking energy: -66.821 Base-Backbone interact. energy: -0.110 local terms energy: -71.618655 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -17.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -203.455405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.455405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.455405 (E_RNA) where: Base-Base interactions energy: -126.070 where: short stacking energy: -65.311 Base-Backbone interact. energy: -0.555 local terms energy: -76.830369 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -224.520931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.520931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.520931 (E_RNA) where: Base-Base interactions energy: -146.643 where: short stacking energy: -64.665 Base-Backbone interact. energy: -0.126 local terms energy: -77.752165 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -11.652 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: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -205.052003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.052003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.052003 (E_RNA) where: Base-Base interactions energy: -132.832 where: short stacking energy: -59.803 Base-Backbone interact. energy: -0.114 local terms energy: -72.105920 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -159.712963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.712963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.712963 (E_RNA) where: Base-Base interactions energy: -105.183 where: short stacking energy: -54.992 Base-Backbone interact. energy: -0.028 local terms energy: -54.502013 where: bonds (distance) C4'-P energy: -10.060 bonds (distance) P-C4' energy: -9.926 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -12.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -177.556497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.556497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.556497 (E_RNA) where: Base-Base interactions energy: -113.059 where: short stacking energy: -57.653 Base-Backbone interact. energy: 1.664 local terms energy: -66.162134 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -13.771 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: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -85.879942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.879942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.879942 (E_RNA) where: Base-Base interactions energy: -36.275 where: short stacking energy: -25.282 Base-Backbone interact. energy: -0.166 local terms energy: -49.438920 where: bonds (distance) C4'-P energy: -9.512 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -2.100 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: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -95.747131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.747131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.747131 (E_RNA) where: Base-Base interactions energy: -35.604 where: short stacking energy: -35.466 Base-Backbone interact. energy: -0.016 local terms energy: -60.126812 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -2.569 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: 226 Temperature: 1.300000 Total energy: -92.204957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.204957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.204957 (E_RNA) where: Base-Base interactions energy: -35.057 where: short stacking energy: -28.697 Base-Backbone interact. energy: 0.012 local terms energy: -57.160095 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -5.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -77.912782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.912782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.912782 (E_RNA) where: Base-Base interactions energy: -30.552 where: short stacking energy: -18.288 Base-Backbone interact. energy: -0.224 local terms energy: -47.136881 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: 4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -247.171281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.171281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.171281 (E_RNA) where: Base-Base interactions energy: -167.351 where: short stacking energy: -71.668 Base-Backbone interact. energy: -0.671 local terms energy: -79.149179 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -233.427645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.427645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.427645 (E_RNA) where: Base-Base interactions energy: -151.659 where: short stacking energy: -68.062 Base-Backbone interact. energy: -0.082 local terms energy: -81.686667 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -200.895902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.895902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.895902 (E_RNA) where: Base-Base interactions energy: -129.588 where: short stacking energy: -63.271 Base-Backbone interact. energy: -0.692 local terms energy: -70.615832 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -21.877 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: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -184.132558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.132558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.132558 (E_RNA) where: Base-Base interactions energy: -115.197 where: short stacking energy: -66.299 Base-Backbone interact. energy: -0.005 local terms energy: -68.930954 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -10.364 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -201.315662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.315662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.315662 (E_RNA) where: Base-Base interactions energy: -134.808 where: short stacking energy: -52.208 Base-Backbone interact. energy: -0.307 local terms energy: -66.201203 where: bonds (distance) C4'-P energy: -10.064 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -3.833 tors. eta vs tors. theta energy: -16.078 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: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -183.698437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.698437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.698437 (E_RNA) where: Base-Base interactions energy: -115.840 where: short stacking energy: -50.799 Base-Backbone interact. energy: -0.717 local terms energy: -67.141640 where: bonds (distance) C4'-P energy: -8.628 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -110.213683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.213683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.213683 (E_RNA) where: Base-Base interactions energy: -55.291 where: short stacking energy: -33.053 Base-Backbone interact. energy: 2.087 local terms energy: -57.009526 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -8.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -88.205733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.205733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.205733 (E_RNA) where: Base-Base interactions energy: -38.335 where: short stacking energy: -25.776 Base-Backbone interact. energy: -0.085 local terms energy: -49.785174 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -10.337 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -2.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -90.790680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.790680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.790680 (E_RNA) where: Base-Base interactions energy: -33.880 where: short stacking energy: -32.297 Base-Backbone interact. energy: -0.185 local terms energy: -56.725168 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -77.814703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.814703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.814703 (E_RNA) where: Base-Base interactions energy: -30.413 where: short stacking energy: -26.806 Base-Backbone interact. energy: -0.157 local terms energy: -47.244827 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -6.495 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -2.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -241.860821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.860821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.860821 (E_RNA) where: Base-Base interactions energy: -161.677 where: short stacking energy: -65.841 Base-Backbone interact. energy: 0.192 local terms energy: -80.376019 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -18.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -232.798651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.798651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.798651 (E_RNA) where: Base-Base interactions energy: -155.129 where: short stacking energy: -60.303 Base-Backbone interact. energy: -0.115 local terms energy: -77.554434 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -17.173 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: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -188.273623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.273623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.273623 (E_RNA) where: Base-Base interactions energy: -118.373 where: short stacking energy: -62.877 Base-Backbone interact. energy: -0.015 local terms energy: -69.884942 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -194.346156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.346156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.346156 (E_RNA) where: Base-Base interactions energy: -119.578 where: short stacking energy: -61.264 Base-Backbone interact. energy: -0.041 local terms energy: -74.726722 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -5.518 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -191.242481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.242481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.242481 (E_RNA) where: Base-Base interactions energy: -125.320 where: short stacking energy: -60.696 Base-Backbone interact. energy: -0.026 local terms energy: -65.895920 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -187.195170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.195170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.195170 (E_RNA) where: Base-Base interactions energy: -121.219 where: short stacking energy: -52.103 Base-Backbone interact. energy: -0.390 local terms energy: -65.586379 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -92.761020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.761020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.761020 (E_RNA) where: Base-Base interactions energy: -42.893 where: short stacking energy: -38.100 Base-Backbone interact. energy: -0.141 local terms energy: -49.727254 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -10.670 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -89.655109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.655109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.655109 (E_RNA) where: Base-Base interactions energy: -35.860 where: short stacking energy: -35.860 Base-Backbone interact. energy: -0.051 local terms energy: -53.744595 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -3.563 tors. eta vs tors. theta energy: -8.920 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: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -88.997772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.997772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.997772 (E_RNA) where: Base-Base interactions energy: -38.388 where: short stacking energy: -38.388 Base-Backbone interact. energy: -0.117 local terms energy: -50.492966 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -10.811 flat angles P-C4'-P energy: -8.571 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: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -80.377115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.377115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.377115 (E_RNA) where: Base-Base interactions energy: -33.890 where: short stacking energy: -33.890 Base-Backbone interact. energy: -0.027 local terms energy: -46.460141 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -0.280 tors. eta vs tors. theta energy: -2.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -241.576691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.576691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.576691 (E_RNA) where: Base-Base interactions energy: -163.266 where: short stacking energy: -64.959 Base-Backbone interact. energy: -0.107 local terms energy: -78.203916 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -223.752984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.752984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.752984 (E_RNA) where: Base-Base interactions energy: -145.537 where: short stacking energy: -54.298 Base-Backbone interact. energy: -0.067 local terms energy: -78.149201 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -185.264371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.264371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.264371 (E_RNA) where: Base-Base interactions energy: -116.584 where: short stacking energy: -66.734 Base-Backbone interact. energy: -0.153 local terms energy: -68.527435 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -11.298 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -17.023 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: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -199.194680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.194680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.194680 (E_RNA) where: Base-Base interactions energy: -116.729 where: short stacking energy: -57.704 Base-Backbone interact. energy: -1.922 local terms energy: -80.543582 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -17.719 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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -190.175329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.175329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.175329 (E_RNA) where: Base-Base interactions energy: -113.376 where: short stacking energy: -55.527 Base-Backbone interact. energy: -0.856 local terms energy: -75.943582 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -14.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -180.126782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.126782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.126782 (E_RNA) where: Base-Base interactions energy: -111.697 where: short stacking energy: -55.773 Base-Backbone interact. energy: -0.011 local terms energy: -68.419116 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -87.187395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.187395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.187395 (E_RNA) where: Base-Base interactions energy: -29.831 where: short stacking energy: -22.024 Base-Backbone interact. energy: -0.228 local terms energy: -57.127708 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: 0.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -88.782773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.782773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.782773 (E_RNA) where: Base-Base interactions energy: -35.524 where: short stacking energy: -13.570 Base-Backbone interact. energy: -0.622 local terms energy: -52.637174 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -87.750706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.750706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.750706 (E_RNA) where: Base-Base interactions energy: -36.711 where: short stacking energy: -36.588 Base-Backbone interact. energy: 0.629 local terms energy: -51.669189 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -82.878085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.878085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.878085 (E_RNA) where: Base-Base interactions energy: -25.912 where: short stacking energy: -23.011 Base-Backbone interact. energy: -0.061 local terms energy: -56.905240 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -10.453 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -3.915 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: 230 Temperature: 0.900000 Total energy: -236.937219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.937219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.937219 (E_RNA) where: Base-Base interactions energy: -155.122 where: short stacking energy: -64.058 Base-Backbone interact. energy: -0.105 local terms energy: -81.710425 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -19.411 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: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -231.443675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.443675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.443675 (E_RNA) where: Base-Base interactions energy: -166.076 where: short stacking energy: -64.326 Base-Backbone interact. energy: -0.552 local terms energy: -64.816524 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -18.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -198.476442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.476442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.476442 (E_RNA) where: Base-Base interactions energy: -121.567 where: short stacking energy: -52.364 Base-Backbone interact. energy: -0.098 local terms energy: -76.810511 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -194.537331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.537331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.537331 (E_RNA) where: Base-Base interactions energy: -118.631 where: short stacking energy: -59.492 Base-Backbone interact. energy: -0.214 local terms energy: -75.691999 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -18.338 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: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -183.499573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.499573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.499573 (E_RNA) where: Base-Base interactions energy: -119.692 where: short stacking energy: -55.834 Base-Backbone interact. energy: -0.062 local terms energy: -63.745902 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -178.532156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.532156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.532156 (E_RNA) where: Base-Base interactions energy: -111.002 where: short stacking energy: -51.994 Base-Backbone interact. energy: 2.220 local terms energy: -69.750534 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -15.445 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: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -92.951482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.951482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.951482 (E_RNA) where: Base-Base interactions energy: -36.266 where: short stacking energy: -30.637 Base-Backbone interact. energy: -0.120 local terms energy: -56.565584 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -8.589 flat angles P-C4'-P energy: -11.054 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: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -87.439365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.439365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.439365 (E_RNA) where: Base-Base interactions energy: -37.260 where: short stacking energy: -36.692 Base-Backbone interact. energy: 0.281 local terms energy: -50.459734 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -1.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -78.716704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.716704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.716704 (E_RNA) where: Base-Base interactions energy: -28.026 where: short stacking energy: -23.594 Base-Backbone interact. energy: -0.336 local terms energy: -50.354244 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -5.481 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: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -78.618172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.618172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.618172 (E_RNA) where: Base-Base interactions energy: -27.058 where: short stacking energy: -20.612 Base-Backbone interact. energy: -0.396 local terms energy: -51.163513 where: bonds (distance) C4'-P energy: -10.399 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: 2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -229.224172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.224172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.224172 (E_RNA) where: Base-Base interactions energy: -148.710 where: short stacking energy: -55.386 Base-Backbone interact. energy: -1.366 local terms energy: -79.147652 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -234.230111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.230111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.230111 (E_RNA) where: Base-Base interactions energy: -155.833 where: short stacking energy: -61.563 Base-Backbone interact. energy: -0.046 local terms energy: -78.351862 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -20.448 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: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -197.410030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.410030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.410030 (E_RNA) where: Base-Base interactions energy: -127.280 where: short stacking energy: -58.879 Base-Backbone interact. energy: -0.984 local terms energy: -69.145583 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -19.005 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: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -194.024998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.024998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.024998 (E_RNA) where: Base-Base interactions energy: -116.160 where: short stacking energy: -64.592 Base-Backbone interact. energy: -0.478 local terms energy: -77.387227 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -20.470 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: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -192.209250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.209250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.209250 (E_RNA) where: Base-Base interactions energy: -119.319 where: short stacking energy: -69.937 Base-Backbone interact. energy: -1.489 local terms energy: -71.401464 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -180.942046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.942046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.942046 (E_RNA) where: Base-Base interactions energy: -115.248 where: short stacking energy: -56.160 Base-Backbone interact. energy: -0.113 local terms energy: -65.581471 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -100.661041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.661041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.661041 (E_RNA) where: Base-Base interactions energy: -42.677 where: short stacking energy: -24.045 Base-Backbone interact. energy: -0.031 local terms energy: -57.953603 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -92.591666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.591666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.591666 (E_RNA) where: Base-Base interactions energy: -34.248 where: short stacking energy: -34.205 Base-Backbone interact. energy: -0.188 local terms energy: -58.155588 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -3.914 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: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -101.850372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.850372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.850372 (E_RNA) where: Base-Base interactions energy: -53.571 where: short stacking energy: -31.599 Base-Backbone interact. energy: -0.087 local terms energy: -48.192564 where: bonds (distance) C4'-P energy: -8.634 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -5.655 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: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -88.091147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.091147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.091147 (E_RNA) where: Base-Base interactions energy: -48.222 where: short stacking energy: -29.735 Base-Backbone interact. energy: -0.155 local terms energy: -39.713960 where: bonds (distance) C4'-P energy: -4.588 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -11.204 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -236.758942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.758942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.758942 (E_RNA) where: Base-Base interactions energy: -163.972 where: short stacking energy: -65.586 Base-Backbone interact. energy: -0.066 local terms energy: -72.721212 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -16.157 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: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -245.182011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.182011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.182011 (E_RNA) where: Base-Base interactions energy: -164.326 where: short stacking energy: -69.429 Base-Backbone interact. energy: -0.122 local terms energy: -80.733658 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -19.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -198.070831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.070831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.070831 (E_RNA) where: Base-Base interactions energy: -131.025 where: short stacking energy: -63.752 Base-Backbone interact. energy: -0.005 local terms energy: -67.040107 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -4.293 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: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -187.653898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.653898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.653898 (E_RNA) where: Base-Base interactions energy: -115.817 where: short stacking energy: -56.646 Base-Backbone interact. energy: -0.147 local terms energy: -71.690416 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -193.486560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.486560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.486560 (E_RNA) where: Base-Base interactions energy: -121.325 where: short stacking energy: -68.176 Base-Backbone interact. energy: -0.180 local terms energy: -71.981393 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -20.612 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: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -179.099974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.099974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.099974 (E_RNA) where: Base-Base interactions energy: -114.168 where: short stacking energy: -50.907 Base-Backbone interact. energy: -0.001 local terms energy: -64.931149 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -11.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -102.280645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.280645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.280645 (E_RNA) where: Base-Base interactions energy: -39.839 where: short stacking energy: -39.839 Base-Backbone interact. energy: -0.102 local terms energy: -62.339778 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -9.294 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: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -89.820154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.820154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.820154 (E_RNA) where: Base-Base interactions energy: -44.887 where: short stacking energy: -40.052 Base-Backbone interact. energy: -0.156 local terms energy: -44.776800 where: bonds (distance) C4'-P energy: -8.298 bonds (distance) P-C4' energy: -8.695 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -3.526 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: 232 Temperature: 1.300000 Total energy: -86.118737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.118737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.118737 (E_RNA) where: Base-Base interactions energy: -37.754 where: short stacking energy: -34.456 Base-Backbone interact. energy: -0.009 local terms energy: -48.356091 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -7.822 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -87.553285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.553285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.553285 (E_RNA) where: Base-Base interactions energy: -28.707 where: short stacking energy: -25.832 Base-Backbone interact. energy: -0.131 local terms energy: -58.714927 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -240.505416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.505416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.505416 (E_RNA) where: Base-Base interactions energy: -167.433 where: short stacking energy: -64.748 Base-Backbone interact. energy: -0.138 local terms energy: -72.933763 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -200.351463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.351463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.351463 (E_RNA) where: Base-Base interactions energy: -126.248 where: short stacking energy: -66.219 Base-Backbone interact. energy: -0.101 local terms energy: -74.003316 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -20.087 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: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -228.607100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.607100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.607100 (E_RNA) where: Base-Base interactions energy: -149.755 where: short stacking energy: -61.224 Base-Backbone interact. energy: -0.056 local terms energy: -78.795552 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -196.684164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.684164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.684164 (E_RNA) where: Base-Base interactions energy: -120.903 where: short stacking energy: -59.359 Base-Backbone interact. energy: -0.265 local terms energy: -75.516453 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -11.348 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -191.481769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.481769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.481769 (E_RNA) where: Base-Base interactions energy: -125.467 where: short stacking energy: -67.374 Base-Backbone interact. energy: 0.019 local terms energy: -66.034394 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -187.863708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.863708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.863708 (E_RNA) where: Base-Base interactions energy: -115.407 where: short stacking energy: -60.154 Base-Backbone interact. energy: -0.006 local terms energy: -72.450711 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -14.915 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: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -104.744770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.744770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.744770 (E_RNA) where: Base-Base interactions energy: -45.589 where: short stacking energy: -43.339 Base-Backbone interact. energy: -0.021 local terms energy: -59.134711 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -2.450 tors. eta vs tors. theta energy: -11.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -107.564771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.564771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.564771 (E_RNA) where: Base-Base interactions energy: -58.524 where: short stacking energy: -45.911 Base-Backbone interact. energy: -0.196 local terms energy: -48.844235 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -7.668 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -8.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -100.325039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.325039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.325039 (E_RNA) where: Base-Base interactions energy: -44.155 where: short stacking energy: -19.443 Base-Backbone interact. energy: 1.145 local terms energy: -57.314275 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -2.152 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: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -84.172288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.172288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.172288 (E_RNA) where: Base-Base interactions energy: -27.064 where: short stacking energy: -24.554 Base-Backbone interact. energy: 0.739 local terms energy: -57.847293 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -9.056 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: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -234.239706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.239706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.239706 (E_RNA) where: Base-Base interactions energy: -158.914 where: short stacking energy: -75.934 Base-Backbone interact. energy: 1.550 local terms energy: -76.876565 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -196.845022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.845022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.845022 (E_RNA) where: Base-Base interactions energy: -121.752 where: short stacking energy: -59.608 Base-Backbone interact. energy: 0.705 local terms energy: -75.798426 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -15.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -225.762126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.762126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.762126 (E_RNA) where: Base-Base interactions energy: -158.501 where: short stacking energy: -63.209 Base-Backbone interact. energy: -0.119 local terms energy: -67.141390 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -17.582 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: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -192.734812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.734812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.734812 (E_RNA) where: Base-Base interactions energy: -122.035 where: short stacking energy: -63.871 Base-Backbone interact. energy: -0.012 local terms energy: -70.687574 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -9.014 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: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -179.500280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.500280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.500280 (E_RNA) where: Base-Base interactions energy: -117.197 where: short stacking energy: -53.691 Base-Backbone interact. energy: -0.205 local terms energy: -62.098119 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -12.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -186.553796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.553796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.553796 (E_RNA) where: Base-Base interactions energy: -114.237 where: short stacking energy: -67.911 Base-Backbone interact. energy: -0.611 local terms energy: -71.705837 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -110.309365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.309365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.309365 (E_RNA) where: Base-Base interactions energy: -61.006 where: short stacking energy: -43.292 Base-Backbone interact. energy: -0.045 local terms energy: -49.258528 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -7.306 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -6.585 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: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -98.589181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.589181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.589181 (E_RNA) where: Base-Base interactions energy: -35.139 where: short stacking energy: -34.181 Base-Backbone interact. energy: -0.199 local terms energy: -63.251453 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -9.287 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: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -151.544191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.544191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.544191 (E_RNA) where: Base-Base interactions energy: -92.933 where: short stacking energy: -43.954 Base-Backbone interact. energy: -0.002 local terms energy: -58.609224 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -13.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -86.846540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.846540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.846540 (E_RNA) where: Base-Base interactions energy: -27.790 where: short stacking energy: -27.790 Base-Backbone interact. energy: -0.153 local terms energy: -58.903951 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -234.382848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.382848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.382848 (E_RNA) where: Base-Base interactions energy: -159.581 where: short stacking energy: -65.425 Base-Backbone interact. energy: -0.498 local terms energy: -74.304029 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -16.527 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: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -237.823786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.823786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.823786 (E_RNA) where: Base-Base interactions energy: -161.693 where: short stacking energy: -57.288 Base-Backbone interact. energy: -0.257 local terms energy: -75.873752 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -13.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -201.782822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.782822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.782822 (E_RNA) where: Base-Base interactions energy: -129.558 where: short stacking energy: -54.751 Base-Backbone interact. energy: 1.199 local terms energy: -73.423564 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -195.640470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.640470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.640470 (E_RNA) where: Base-Base interactions energy: -119.316 where: short stacking energy: -54.310 Base-Backbone interact. energy: -0.033 local terms energy: -76.292030 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -10.793 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: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -180.181433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.181433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.181433 (E_RNA) where: Base-Base interactions energy: -111.925 where: short stacking energy: -52.870 Base-Backbone interact. energy: -0.647 local terms energy: -67.609590 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -16.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -181.104531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.104531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.104531 (E_RNA) where: Base-Base interactions energy: -107.524 where: short stacking energy: -59.029 Base-Backbone interact. energy: -0.040 local terms energy: -73.540703 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -16.827 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: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -115.237592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.237592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.237592 (E_RNA) where: Base-Base interactions energy: -65.707 where: short stacking energy: -46.555 Base-Backbone interact. energy: -0.116 local terms energy: -49.414868 where: bonds (distance) C4'-P energy: -2.443 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -9.655 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: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -144.886657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.886657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.886657 (E_RNA) where: Base-Base interactions energy: -89.154 where: short stacking energy: -41.419 Base-Backbone interact. energy: -0.386 local terms energy: -55.346792 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -7.366 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: 235 Temperature: 1.300000 Total energy: -88.697919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.697919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.697919 (E_RNA) where: Base-Base interactions energy: -31.336 where: short stacking energy: -30.966 Base-Backbone interact. energy: -0.224 local terms energy: -57.137395 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -4.094 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -74.519356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.519356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.519356 (E_RNA) where: Base-Base interactions energy: -23.018 where: short stacking energy: -20.162 Base-Backbone interact. energy: 1.155 local terms energy: -52.655679 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -9.924 flat angles P-C4'-P energy: -12.781 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: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -236.027906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.027906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.027906 (E_RNA) where: Base-Base interactions energy: -155.455 where: short stacking energy: -68.395 Base-Backbone interact. energy: -0.670 local terms energy: -79.902823 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -230.845137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.845137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.845137 (E_RNA) where: Base-Base interactions energy: -159.340 where: short stacking energy: -63.271 Base-Backbone interact. energy: 2.133 local terms energy: -73.638221 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -197.891532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.891532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.891532 (E_RNA) where: Base-Base interactions energy: -128.121 where: short stacking energy: -63.221 Base-Backbone interact. energy: -0.006 local terms energy: -69.764717 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -16.727 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: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -190.869752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.869752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.869752 (E_RNA) where: Base-Base interactions energy: -115.255 where: short stacking energy: -53.345 Base-Backbone interact. energy: -0.146 local terms energy: -75.469335 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -193.863945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.863945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.863945 (E_RNA) where: Base-Base interactions energy: -123.423 where: short stacking energy: -69.865 Base-Backbone interact. energy: -0.050 local terms energy: -70.391406 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -171.797939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.797939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.797939 (E_RNA) where: Base-Base interactions energy: -109.928 where: short stacking energy: -61.529 Base-Backbone interact. energy: -0.008 local terms energy: -61.861685 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -2.809 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -147.294061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.294061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.294061 (E_RNA) where: Base-Base interactions energy: -88.789 where: short stacking energy: -44.752 Base-Backbone interact. energy: -0.058 local terms energy: -58.447565 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -10.661 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -98.176733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.176733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.176733 (E_RNA) where: Base-Base interactions energy: -46.263 where: short stacking energy: -35.643 Base-Backbone interact. energy: -0.038 local terms energy: -51.875892 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -86.014311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.014311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.014311 (E_RNA) where: Base-Base interactions energy: -37.885 where: short stacking energy: -37.885 Base-Backbone interact. energy: 0.268 local terms energy: -48.397893 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -6.813 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -9.545 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: 236 Temperature: 1.350000 Total energy: -78.560058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.560058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.560058 (E_RNA) where: Base-Base interactions energy: -32.954 where: short stacking energy: -28.609 Base-Backbone interact. energy: -0.137 local terms energy: -45.468163 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -10.553 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -239.040676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.040676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.040676 (E_RNA) where: Base-Base interactions energy: -159.628 where: short stacking energy: -59.948 Base-Backbone interact. energy: -0.576 local terms energy: -78.837069 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -230.163379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.163379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.163379 (E_RNA) where: Base-Base interactions energy: -150.586 where: short stacking energy: -64.734 Base-Backbone interact. energy: -0.099 local terms energy: -79.478570 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -199.410636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.410636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.410636 (E_RNA) where: Base-Base interactions energy: -121.577 where: short stacking energy: -57.819 Base-Backbone interact. energy: -1.220 local terms energy: -76.613582 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -195.855517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.855517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.855517 (E_RNA) where: Base-Base interactions energy: -114.862 where: short stacking energy: -54.725 Base-Backbone interact. energy: -0.129 local terms energy: -80.864429 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -18.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -182.271273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.271273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.271273 (E_RNA) where: Base-Base interactions energy: -114.281 where: short stacking energy: -50.852 Base-Backbone interact. energy: -0.110 local terms energy: -67.880685 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -10.933 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: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -163.045489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.045489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.045489 (E_RNA) where: Base-Base interactions energy: -101.270 where: short stacking energy: -55.105 Base-Backbone interact. energy: -0.217 local terms energy: -61.557655 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -11.007 flat angles P-C4'-P energy: -4.719 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -148.566584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.566584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.566584 (E_RNA) where: Base-Base interactions energy: -87.738 where: short stacking energy: -45.933 Base-Backbone interact. energy: -0.795 local terms energy: -60.033602 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -92.308774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.308774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.308774 (E_RNA) where: Base-Base interactions energy: -43.639 where: short stacking energy: -38.309 Base-Backbone interact. energy: -0.530 local terms energy: -48.140266 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: 0.851 tors. eta vs tors. theta energy: -9.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -80.922416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.922416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.922416 (E_RNA) where: Base-Base interactions energy: -34.381 where: short stacking energy: -30.764 Base-Backbone interact. energy: 1.677 local terms energy: -48.218167 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -9.390 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -3.018 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: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -92.617550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.617550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.617550 (E_RNA) where: Base-Base interactions energy: -43.228 where: short stacking energy: -23.306 Base-Backbone interact. energy: -0.408 local terms energy: -48.981727 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -9.803 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -0.862 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: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -249.568212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.568212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.568212 (E_RNA) where: Base-Base interactions energy: -167.437 where: short stacking energy: -72.267 Base-Backbone interact. energy: -0.476 local terms energy: -81.655829 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -233.382580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.382580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.382580 (E_RNA) where: Base-Base interactions energy: -160.033 where: short stacking energy: -63.483 Base-Backbone interact. energy: -0.155 local terms energy: -73.195147 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -200.215704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.215704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.215704 (E_RNA) where: Base-Base interactions energy: -122.118 where: short stacking energy: -59.266 Base-Backbone interact. energy: -0.002 local terms energy: -78.095410 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -202.740670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.740670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.740670 (E_RNA) where: Base-Base interactions energy: -126.736 where: short stacking energy: -64.656 Base-Backbone interact. energy: -0.403 local terms energy: -75.601265 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -11.451 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: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -187.338816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.338816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.338816 (E_RNA) where: Base-Base interactions energy: -115.760 where: short stacking energy: -57.647 Base-Backbone interact. energy: -0.010 local terms energy: -71.568693 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -179.828513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.828513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.828513 (E_RNA) where: Base-Base interactions energy: -121.126 where: short stacking energy: -59.433 Base-Backbone interact. energy: -0.289 local terms energy: -58.413206 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -9.853 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -168.316893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.316893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.316893 (E_RNA) where: Base-Base interactions energy: -110.243 where: short stacking energy: -43.593 Base-Backbone interact. energy: -0.004 local terms energy: -58.070464 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -4.031 tors. eta vs tors. theta energy: -13.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -92.375247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.375247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.375247 (E_RNA) where: Base-Base interactions energy: -32.250 where: short stacking energy: -22.365 Base-Backbone interact. energy: -0.115 local terms energy: -60.009854 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -105.158297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.158297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.158297 (E_RNA) where: Base-Base interactions energy: -51.454 where: short stacking energy: -27.267 Base-Backbone interact. energy: -0.025 local terms energy: -53.679952 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -98.145962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.145962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.145962 (E_RNA) where: Base-Base interactions energy: -32.487 where: short stacking energy: -26.843 Base-Backbone interact. energy: -0.027 local terms energy: -65.631240 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -10.521 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -12.622 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: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -238.553632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.553632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.553632 (E_RNA) where: Base-Base interactions energy: -160.614 where: short stacking energy: -65.538 Base-Backbone interact. energy: -0.120 local terms energy: -77.819628 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -19.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -237.916598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.916598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.916598 (E_RNA) where: Base-Base interactions energy: -158.688 where: short stacking energy: -70.389 Base-Backbone interact. energy: -0.098 local terms energy: -79.130205 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -201.810396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.810396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.810396 (E_RNA) where: Base-Base interactions energy: -139.254 where: short stacking energy: -56.208 Base-Backbone interact. energy: 0.533 local terms energy: -63.089351 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -8.123 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -13.639 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: 239 Temperature: 1.050000 Total energy: -192.909490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.909490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.909490 (E_RNA) where: Base-Base interactions energy: -120.964 where: short stacking energy: -63.385 Base-Backbone interact. energy: -0.899 local terms energy: -71.046876 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -185.530771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.530771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.530771 (E_RNA) where: Base-Base interactions energy: -115.628 where: short stacking energy: -55.359 Base-Backbone interact. energy: -0.003 local terms energy: -69.900436 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -17.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -168.520394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.520394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.520394 (E_RNA) where: Base-Base interactions energy: -107.331 where: short stacking energy: -45.854 Base-Backbone interact. energy: -0.093 local terms energy: -61.096487 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -10.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -181.157721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.157721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.157721 (E_RNA) where: Base-Base interactions energy: -110.408 where: short stacking energy: -56.994 Base-Backbone interact. energy: -0.013 local terms energy: -70.736426 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -17.175 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: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -103.630308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.630308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.630308 (E_RNA) where: Base-Base interactions energy: -48.034 where: short stacking energy: -37.756 Base-Backbone interact. energy: -0.006 local terms energy: -55.589914 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: -10.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -82.350936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.350936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.350936 (E_RNA) where: Base-Base interactions energy: -36.662 where: short stacking energy: -27.206 Base-Backbone interact. energy: 1.417 local terms energy: -47.106598 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -7.995 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -83.337655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.337655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.337655 (E_RNA) where: Base-Base interactions energy: -32.125 where: short stacking energy: -26.979 Base-Backbone interact. energy: -0.295 local terms energy: -50.917722 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -10.813 flat angles P-C4'-P energy: -4.888 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -238.772646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.772646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.772646 (E_RNA) where: Base-Base interactions energy: -159.218 where: short stacking energy: -65.420 Base-Backbone interact. energy: -1.726 local terms energy: -77.828186 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -231.418286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.418286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.418286 (E_RNA) where: Base-Base interactions energy: -158.613 where: short stacking energy: -63.610 Base-Backbone interact. energy: -0.176 local terms energy: -72.628705 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -203.844050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.844050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.844050 (E_RNA) where: Base-Base interactions energy: -131.127 where: short stacking energy: -58.436 Base-Backbone interact. energy: -0.070 local terms energy: -72.647107 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -194.593683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.593683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.593683 (E_RNA) where: Base-Base interactions energy: -123.795 where: short stacking energy: -60.883 Base-Backbone interact. energy: -0.029 local terms energy: -70.770374 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -11.966 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: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -202.044123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.044123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.044123 (E_RNA) where: Base-Base interactions energy: -134.932 where: short stacking energy: -68.580 Base-Backbone interact. energy: 1.454 local terms energy: -68.566189 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -10.612 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -184.086360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.086360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.086360 (E_RNA) where: Base-Base interactions energy: -113.641 where: short stacking energy: -57.239 Base-Backbone interact. energy: -0.023 local terms energy: -70.422110 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: -17.366 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: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -92.362026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.362026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.362026 (E_RNA) where: Base-Base interactions energy: -51.281 where: short stacking energy: -30.984 Base-Backbone interact. energy: 1.331 local terms energy: -42.412333 where: bonds (distance) C4'-P energy: -11.352 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -5.336 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: 2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -170.100083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.100083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.100083 (E_RNA) where: Base-Base interactions energy: -106.602 where: short stacking energy: -50.162 Base-Backbone interact. energy: -0.012 local terms energy: -63.485999 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -12.438 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -89.128169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.128169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.128169 (E_RNA) where: Base-Base interactions energy: -49.438 where: short stacking energy: -27.604 Base-Backbone interact. energy: -0.419 local terms energy: -39.270864 where: bonds (distance) C4'-P energy: -9.510 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -3.788 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: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -80.519850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.519850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.519850 (E_RNA) where: Base-Base interactions energy: -21.975 where: short stacking energy: -17.824 Base-Backbone interact. energy: -0.141 local terms energy: -58.403147 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -238.851552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.851552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.851552 (E_RNA) where: Base-Base interactions energy: -168.211 where: short stacking energy: -65.044 Base-Backbone interact. energy: -0.098 local terms energy: -70.542683 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -18.437 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: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -199.105039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.105039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.105039 (E_RNA) where: Base-Base interactions energy: -123.508 where: short stacking energy: -54.544 Base-Backbone interact. energy: -0.046 local terms energy: -75.550723 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -14.099 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: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -234.032449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.032449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.032449 (E_RNA) where: Base-Base interactions energy: -165.428 where: short stacking energy: -61.306 Base-Backbone interact. energy: -0.196 local terms energy: -68.408475 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -16.398 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: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -201.327528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.327528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.327528 (E_RNA) where: Base-Base interactions energy: -129.087 where: short stacking energy: -61.665 Base-Backbone interact. energy: -0.001 local terms energy: -72.238802 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -17.141 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: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -205.124848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.124848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.124848 (E_RNA) where: Base-Base interactions energy: -130.279 where: short stacking energy: -62.953 Base-Backbone interact. energy: -0.093 local terms energy: -74.753223 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -23.078 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: 241 Temperature: 1.150000 Total energy: -175.158449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.158449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.158449 (E_RNA) where: Base-Base interactions energy: -108.533 where: short stacking energy: -52.900 Base-Backbone interact. energy: -0.099 local terms energy: -66.527182 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -10.614 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: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -95.284653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.284653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.284653 (E_RNA) where: Base-Base interactions energy: -48.510 where: short stacking energy: -30.404 Base-Backbone interact. energy: 0.978 local terms energy: -47.753111 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -11.846 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: 1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -140.707042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.707042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.707042 (E_RNA) where: Base-Base interactions energy: -83.824 where: short stacking energy: -34.836 Base-Backbone interact. energy: -0.020 local terms energy: -56.862933 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -92.702551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.702551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.702551 (E_RNA) where: Base-Base interactions energy: -45.043 where: short stacking energy: -35.046 Base-Backbone interact. energy: -0.465 local terms energy: -47.194069 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -11.475 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -2.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -75.026572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.026572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.026572 (E_RNA) where: Base-Base interactions energy: -32.582 where: short stacking energy: -32.582 Base-Backbone interact. energy: -0.100 local terms energy: -42.344542 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -8.574 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -200.416541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.416541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.416541 (E_RNA) where: Base-Base interactions energy: -128.955 where: short stacking energy: -61.890 Base-Backbone interact. energy: -0.006 local terms energy: -71.455414 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -16.133 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: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -239.530448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.530448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.530448 (E_RNA) where: Base-Base interactions energy: -168.300 where: short stacking energy: -62.864 Base-Backbone interact. energy: -0.348 local terms energy: -70.882689 where: bonds (distance) C4'-P energy: -9.133 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -9.692 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: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -232.597161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.597161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.597161 (E_RNA) where: Base-Base interactions energy: -153.609 where: short stacking energy: -58.275 Base-Backbone interact. energy: -0.212 local terms energy: -78.775579 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -19.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -187.211720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.211720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.211720 (E_RNA) where: Base-Base interactions energy: -115.323 where: short stacking energy: -55.224 Base-Backbone interact. energy: -0.001 local terms energy: -71.887789 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -16.357 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: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -187.939456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.939456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.939456 (E_RNA) where: Base-Base interactions energy: -114.755 where: short stacking energy: -56.824 Base-Backbone interact. energy: -0.097 local terms energy: -73.087863 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -14.591 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: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -182.185660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.185660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.185660 (E_RNA) where: Base-Base interactions energy: -110.876 where: short stacking energy: -54.787 Base-Backbone interact. energy: -0.081 local terms energy: -71.228272 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -14.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -140.895230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.895230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.895230 (E_RNA) where: Base-Base interactions energy: -79.178 where: short stacking energy: -31.529 Base-Backbone interact. energy: -0.719 local terms energy: -60.998344 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -6.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -87.804612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.804612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.804612 (E_RNA) where: Base-Base interactions energy: -26.057 where: short stacking energy: -25.740 Base-Backbone interact. energy: 0.594 local terms energy: -62.341174 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -2.288 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: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -91.415882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.415882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.415882 (E_RNA) where: Base-Base interactions energy: -33.449 where: short stacking energy: -33.369 Base-Backbone interact. energy: -0.221 local terms energy: -57.745867 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -3.183 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: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -95.686932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.686932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.686932 (E_RNA) where: Base-Base interactions energy: -39.740 where: short stacking energy: -39.740 Base-Backbone interact. energy: -0.327 local terms energy: -55.619612 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -4.107 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: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -205.780175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.780175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.780175 (E_RNA) where: Base-Base interactions energy: -125.722 where: short stacking energy: -61.956 Base-Backbone interact. energy: -0.005 local terms energy: -80.053659 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -240.238175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.238175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.238175 (E_RNA) where: Base-Base interactions energy: -165.060 where: short stacking energy: -64.074 Base-Backbone interact. energy: -0.149 local terms energy: -75.028927 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -231.956787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.956787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.956787 (E_RNA) where: Base-Base interactions energy: -159.870 where: short stacking energy: -69.269 Base-Backbone interact. energy: -0.176 local terms energy: -71.911152 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -206.797443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.797443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.797443 (E_RNA) where: Base-Base interactions energy: -137.890 where: short stacking energy: -56.615 Base-Backbone interact. energy: -0.186 local terms energy: -68.720972 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -11.725 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -16.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -188.466394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.466394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.466394 (E_RNA) where: Base-Base interactions energy: -120.066 where: short stacking energy: -52.778 Base-Backbone interact. energy: -1.230 local terms energy: -67.170903 where: bonds (distance) C4'-P energy: -10.110 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -20.335 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: 243 Temperature: 1.150000 Total energy: -171.019073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.019073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.019073 (E_RNA) where: Base-Base interactions energy: -99.217 where: short stacking energy: -47.214 Base-Backbone interact. energy: 0.807 local terms energy: -72.609491 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -124.713028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.713028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.713028 (E_RNA) where: Base-Base interactions energy: -67.737 where: short stacking energy: -35.365 Base-Backbone interact. energy: -0.129 local terms energy: -56.846877 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -9.305 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -7.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -94.113381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.113381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.113381 (E_RNA) where: Base-Base interactions energy: -39.312 where: short stacking energy: -16.598 Base-Backbone interact. energy: -0.282 local terms energy: -54.519917 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -1.240 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: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -98.571991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.571991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.571991 (E_RNA) where: Base-Base interactions energy: -48.864 where: short stacking energy: -34.102 Base-Backbone interact. energy: 0.627 local terms energy: -50.334800 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -10.732 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -1.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -83.771535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.771535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.771535 (E_RNA) where: Base-Base interactions energy: -43.308 where: short stacking energy: -32.391 Base-Backbone interact. energy: -0.094 local terms energy: -40.368688 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -5.041 flat angles P-C4'-P energy: -3.691 tors. eta vs tors. theta energy: -4.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -238.096172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.096172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.096172 (E_RNA) where: Base-Base interactions energy: -160.808 where: short stacking energy: -64.221 Base-Backbone interact. energy: 1.846 local terms energy: -79.133809 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -19.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -204.230608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.230608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.230608 (E_RNA) where: Base-Base interactions energy: -123.585 where: short stacking energy: -66.246 Base-Backbone interact. energy: -0.122 local terms energy: -80.523118 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -20.335 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: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -230.621223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.621223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.621223 (E_RNA) where: Base-Base interactions energy: -150.186 where: short stacking energy: -69.552 Base-Backbone interact. energy: -0.101 local terms energy: -80.334135 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -221.163178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.163178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.163178 (E_RNA) where: Base-Base interactions energy: -153.460 where: short stacking energy: -55.467 Base-Backbone interact. energy: -0.092 local terms energy: -67.610792 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -17.871 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: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -190.416658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.416658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.416658 (E_RNA) where: Base-Base interactions energy: -117.991 where: short stacking energy: -53.936 Base-Backbone interact. energy: -0.026 local terms energy: -72.399095 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -174.504085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.504085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.504085 (E_RNA) where: Base-Base interactions energy: -107.302 where: short stacking energy: -60.301 Base-Backbone interact. energy: 0.392 local terms energy: -67.594271 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -160.614843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.614843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.614843 (E_RNA) where: Base-Base interactions energy: -89.675 where: short stacking energy: -54.480 Base-Backbone interact. energy: -0.685 local terms energy: -70.254865 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -94.980252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.980252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.980252 (E_RNA) where: Base-Base interactions energy: -39.337 where: short stacking energy: -25.685 Base-Backbone interact. energy: 0.537 local terms energy: -56.179860 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -3.906 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: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -95.771178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.771178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.771178 (E_RNA) where: Base-Base interactions energy: -36.402 where: short stacking energy: -23.508 Base-Backbone interact. energy: -0.017 local terms energy: -59.351986 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -1.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -86.344777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.344777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.344777 (E_RNA) where: Base-Base interactions energy: -28.476 where: short stacking energy: -28.476 Base-Backbone interact. energy: -0.005 local terms energy: -57.863125 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -7.018 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: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -242.415637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.415637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.415637 (E_RNA) where: Base-Base interactions energy: -165.677 where: short stacking energy: -62.335 Base-Backbone interact. energy: -0.125 local terms energy: -76.613502 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -18.602 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: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -223.272098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.272098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.272098 (E_RNA) where: Base-Base interactions energy: -144.512 where: short stacking energy: -71.626 Base-Backbone interact. energy: -0.001 local terms energy: -78.758298 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -11.341 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: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -201.202679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.202679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.202679 (E_RNA) where: Base-Base interactions energy: -135.803 where: short stacking energy: -71.005 Base-Backbone interact. energy: -0.050 local terms energy: -65.350065 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -15.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -189.791850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.791850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.791850 (E_RNA) where: Base-Base interactions energy: -121.288 where: short stacking energy: -58.574 Base-Backbone interact. energy: 0.469 local terms energy: -68.972937 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -12.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -216.939775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.939775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.939775 (E_RNA) where: Base-Base interactions energy: -146.372 where: short stacking energy: -54.282 Base-Backbone interact. energy: -0.210 local terms energy: -70.356995 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -155.737449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.737449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.737449 (E_RNA) where: Base-Base interactions energy: -89.628 where: short stacking energy: -43.729 Base-Backbone interact. energy: -0.484 local terms energy: -65.625215 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -170.813030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.813030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.813030 (E_RNA) where: Base-Base interactions energy: -101.421 where: short stacking energy: -47.971 Base-Backbone interact. energy: -2.117 local terms energy: -67.275008 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -11.409 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -92.463564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.463564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.463564 (E_RNA) where: Base-Base interactions energy: -39.036 where: short stacking energy: -34.400 Base-Backbone interact. energy: 0.020 local terms energy: -53.447989 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -9.857 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -3.506 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: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -90.769295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.769295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.769295 (E_RNA) where: Base-Base interactions energy: -33.172 where: short stacking energy: -33.172 Base-Backbone interact. energy: -0.144 local terms energy: -57.453657 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -5.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -79.743801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.743801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.743801 (E_RNA) where: Base-Base interactions energy: -28.154 where: short stacking energy: -21.484 Base-Backbone interact. energy: -0.118 local terms energy: -51.471801 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -8.198 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -229.755253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.755253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.755253 (E_RNA) where: Base-Base interactions energy: -153.691 where: short stacking energy: -66.310 Base-Backbone interact. energy: -0.104 local terms energy: -75.960624 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -234.921526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.921526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.921526 (E_RNA) where: Base-Base interactions energy: -155.456 where: short stacking energy: -64.289 Base-Backbone interact. energy: 0.474 local terms energy: -79.939658 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -16.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -196.185399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.185399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.185399 (E_RNA) where: Base-Base interactions energy: -123.758 where: short stacking energy: -64.895 Base-Backbone interact. energy: -0.001 local terms energy: -72.426461 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -202.161756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.161756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.161756 (E_RNA) where: Base-Base interactions energy: -128.445 where: short stacking energy: -62.752 Base-Backbone interact. energy: -0.072 local terms energy: -73.644803 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -23.412 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: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -204.268469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.268469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.268469 (E_RNA) where: Base-Base interactions energy: -138.283 where: short stacking energy: -51.979 Base-Backbone interact. energy: -0.346 local terms energy: -65.639434 where: bonds (distance) C4'-P energy: -9.009 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -169.345437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.345437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.345437 (E_RNA) where: Base-Base interactions energy: -113.390 where: short stacking energy: -52.089 Base-Backbone interact. energy: -0.099 local terms energy: -55.856043 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -11.476 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: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -167.685579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.685579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.685579 (E_RNA) where: Base-Base interactions energy: -108.964 where: short stacking energy: -46.432 Base-Backbone interact. energy: 0.662 local terms energy: -59.383228 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -10.236 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -95.373022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.373022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.373022 (E_RNA) where: Base-Base interactions energy: -46.838 where: short stacking energy: -43.803 Base-Backbone interact. energy: -0.181 local terms energy: -48.353670 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -8.321 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -3.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -81.352660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.352660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.352660 (E_RNA) where: Base-Base interactions energy: -28.329 where: short stacking energy: -24.826 Base-Backbone interact. energy: 0.178 local terms energy: -53.200974 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -89.122421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.122421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.122421 (E_RNA) where: Base-Base interactions energy: -32.889 where: short stacking energy: -31.460 Base-Backbone interact. energy: -0.338 local terms energy: -55.895018 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -9.925 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -230.382660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.382660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.382660 (E_RNA) where: Base-Base interactions energy: -156.144 where: short stacking energy: -68.938 Base-Backbone interact. energy: -0.145 local terms energy: -74.093778 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -202.938254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.938254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.938254 (E_RNA) where: Base-Base interactions energy: -128.466 where: short stacking energy: -68.944 Base-Backbone interact. energy: -0.003 local terms energy: -74.469259 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -225.061989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.061989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.061989 (E_RNA) where: Base-Base interactions energy: -155.228 where: short stacking energy: -56.896 Base-Backbone interact. energy: -0.217 local terms energy: -69.616504 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -210.204070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.204070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.204070 (E_RNA) where: Base-Base interactions energy: -140.846 where: short stacking energy: -54.133 Base-Backbone interact. energy: -0.158 local terms energy: -69.200425 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -11.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -195.596419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.596419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.596419 (E_RNA) where: Base-Base interactions energy: -124.629 where: short stacking energy: -62.946 Base-Backbone interact. energy: -0.005 local terms energy: -70.962915 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -17.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -182.812454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.812454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.812454 (E_RNA) where: Base-Base interactions energy: -121.396 where: short stacking energy: -55.477 Base-Backbone interact. energy: -0.056 local terms energy: -61.360944 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -14.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -146.116123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.116123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.116123 (E_RNA) where: Base-Base interactions energy: -80.647 where: short stacking energy: -44.289 Base-Backbone interact. energy: -0.185 local terms energy: -65.284739 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -9.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -91.988828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.988828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.988828 (E_RNA) where: Base-Base interactions energy: -38.539 where: short stacking energy: -38.539 Base-Backbone interact. energy: -0.065 local terms energy: -53.385004 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -8.787 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -6.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -89.836298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.836298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.836298 (E_RNA) where: Base-Base interactions energy: -41.891 where: short stacking energy: -33.586 Base-Backbone interact. energy: -0.372 local terms energy: -47.573864 where: bonds (distance) C4'-P energy: -9.557 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -10.945 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -86.728012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.728012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.728012 (E_RNA) where: Base-Base interactions energy: -25.881 where: short stacking energy: -18.721 Base-Backbone interact. energy: -0.007 local terms energy: -60.839826 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -209.475051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.475051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.475051 (E_RNA) where: Base-Base interactions energy: -131.416 where: short stacking energy: -65.505 Base-Backbone interact. energy: -0.002 local terms energy: -78.057419 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -16.641 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: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -222.221675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.221675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.221675 (E_RNA) where: Base-Base interactions energy: -144.207 where: short stacking energy: -68.376 Base-Backbone interact. energy: -0.388 local terms energy: -77.626670 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -225.367046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.367046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.367046 (E_RNA) where: Base-Base interactions energy: -147.817 where: short stacking energy: -65.204 Base-Backbone interact. energy: -0.169 local terms energy: -77.380943 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -223.823912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.823912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.823912 (E_RNA) where: Base-Base interactions energy: -151.493 where: short stacking energy: -61.937 Base-Backbone interact. energy: 0.205 local terms energy: -72.535399 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -183.531336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.531336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.531336 (E_RNA) where: Base-Base interactions energy: -115.398 where: short stacking energy: -46.584 Base-Backbone interact. energy: 0.598 local terms energy: -68.731391 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -14.190 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: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -192.619795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.619795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.619795 (E_RNA) where: Base-Base interactions energy: -124.494 where: short stacking energy: -66.954 Base-Backbone interact. energy: -0.000 local terms energy: -68.125628 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -11.272 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -146.418132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.418132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.418132 (E_RNA) where: Base-Base interactions energy: -88.842 where: short stacking energy: -46.234 Base-Backbone interact. energy: -0.025 local terms energy: -57.550420 where: bonds (distance) C4'-P energy: -8.152 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -8.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -85.252121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.252121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.252121 (E_RNA) where: Base-Base interactions energy: -40.961 where: short stacking energy: -40.961 Base-Backbone interact. energy: -0.002 local terms energy: -44.289660 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -3.173 tors. eta vs tors. theta energy: -1.647 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: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -81.193904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.193904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.193904 (E_RNA) where: Base-Base interactions energy: -31.047 where: short stacking energy: -20.969 Base-Backbone interact. energy: -0.172 local terms energy: -49.974615 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: 1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -87.652537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.652537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.652537 (E_RNA) where: Base-Base interactions energy: -37.234 where: short stacking energy: -19.581 Base-Backbone interact. energy: 0.024 local terms energy: -50.442168 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -10.066 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: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -207.773028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.773028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.773028 (E_RNA) where: Base-Base interactions energy: -127.394 where: short stacking energy: -66.933 Base-Backbone interact. energy: -0.006 local terms energy: -80.372795 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -13.753 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: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -226.370463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.370463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.370463 (E_RNA) where: Base-Base interactions energy: -151.354 where: short stacking energy: -53.567 Base-Backbone interact. energy: 0.571 local terms energy: -75.586868 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -202.371852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.371852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.371852 (E_RNA) where: Base-Base interactions energy: -124.765 where: short stacking energy: -63.120 Base-Backbone interact. energy: -1.234 local terms energy: -76.372934 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -211.934012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.934012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.934012 (E_RNA) where: Base-Base interactions energy: -136.619 where: short stacking energy: -59.493 Base-Backbone interact. energy: -0.085 local terms energy: -75.230082 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -179.490920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.490920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.490920 (E_RNA) where: Base-Base interactions energy: -115.388 where: short stacking energy: -59.074 Base-Backbone interact. energy: -0.103 local terms energy: -63.999615 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -7.951 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -13.106 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: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -113.372551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.372551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.372551 (E_RNA) where: Base-Base interactions energy: -50.605 where: short stacking energy: -38.012 Base-Backbone interact. energy: -0.239 local terms energy: -62.528453 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -164.031188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.031188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.031188 (E_RNA) where: Base-Base interactions energy: -107.121 where: short stacking energy: -46.640 Base-Backbone interact. energy: 1.499 local terms energy: -58.409083 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -6.180 tors. eta vs tors. theta energy: -8.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -91.684185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.684185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.684185 (E_RNA) where: Base-Base interactions energy: -36.204 where: short stacking energy: -27.189 Base-Backbone interact. energy: -0.821 local terms energy: -54.659204 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -9.315 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -2.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -79.376827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.376827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.376827 (E_RNA) where: Base-Base interactions energy: -27.100 where: short stacking energy: -23.153 Base-Backbone interact. energy: -0.306 local terms energy: -51.969940 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -10.486 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -1.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -82.488987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.488987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.488987 (E_RNA) where: Base-Base interactions energy: -29.863 where: short stacking energy: -29.863 Base-Backbone interact. energy: -0.139 local terms energy: -52.487639 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -7.920 flat angles P-C4'-P energy: -9.570 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: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -232.586399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.586399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.586399 (E_RNA) where: Base-Base interactions energy: -154.583 where: short stacking energy: -60.947 Base-Backbone interact. energy: -0.099 local terms energy: -77.904145 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -206.891688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.891688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.891688 (E_RNA) where: Base-Base interactions energy: -123.245 where: short stacking energy: -63.580 Base-Backbone interact. energy: -0.010 local terms energy: -83.636189 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -21.033 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: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -229.777077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.777077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.777077 (E_RNA) where: Base-Base interactions energy: -153.485 where: short stacking energy: -62.416 Base-Backbone interact. energy: -0.065 local terms energy: -76.227421 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -199.860778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.860778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.860778 (E_RNA) where: Base-Base interactions energy: -125.611 where: short stacking energy: -62.868 Base-Backbone interact. energy: -0.064 local terms energy: -74.185566 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -193.391171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.391171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.391171 (E_RNA) where: Base-Base interactions energy: -124.172 where: short stacking energy: -63.359 Base-Backbone interact. energy: -0.040 local terms energy: -69.179476 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -99.810894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.810894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.810894 (E_RNA) where: Base-Base interactions energy: -37.744 where: short stacking energy: -32.123 Base-Backbone interact. energy: -0.282 local terms energy: -61.783980 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -6.973 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: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -161.923631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.923631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.923631 (E_RNA) where: Base-Base interactions energy: -108.515 where: short stacking energy: -44.012 Base-Backbone interact. energy: -0.062 local terms energy: -53.346487 where: bonds (distance) C4'-P energy: -9.843 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -4.462 tors. eta vs tors. theta energy: -9.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -104.446054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.446054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.446054 (E_RNA) where: Base-Base interactions energy: -54.444 where: short stacking energy: -20.808 Base-Backbone interact. energy: -0.474 local terms energy: -49.528277 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -4.130 tors. eta vs tors. theta energy: -4.082 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: 250 Temperature: 1.300000 Total energy: -84.329390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.329390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.329390 (E_RNA) where: Base-Base interactions energy: -29.439 where: short stacking energy: -27.768 Base-Backbone interact. energy: -0.162 local terms energy: -54.728347 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -2.157 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: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -71.230428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.230428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.230428 (E_RNA) where: Base-Base interactions energy: -20.374 where: short stacking energy: -18.737 Base-Backbone interact. energy: -0.250 local terms energy: -50.606742 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -234.621722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.621722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.621722 (E_RNA) where: Base-Base interactions energy: -164.133 where: short stacking energy: -74.299 Base-Backbone interact. energy: -0.483 local terms energy: -70.005691 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -10.076 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -20.433 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: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -200.424282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.424282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.424282 (E_RNA) where: Base-Base interactions energy: -125.925 where: short stacking energy: -66.582 Base-Backbone interact. energy: -0.103 local terms energy: -74.396192 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -16.712 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: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -204.671865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.671865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.671865 (E_RNA) where: Base-Base interactions energy: -130.211 where: short stacking energy: -69.891 Base-Backbone interact. energy: -0.008 local terms energy: -74.453002 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -10.465 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -20.834 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: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -197.055221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.055221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.055221 (E_RNA) where: Base-Base interactions energy: -119.686 where: short stacking energy: -63.997 Base-Backbone interact. energy: -0.121 local terms energy: -77.248798 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -18.548 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -190.783264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.783264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.783264 (E_RNA) where: Base-Base interactions energy: -124.308 where: short stacking energy: -62.947 Base-Backbone interact. energy: -0.093 local terms energy: -66.381771 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -180.901155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.901155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.901155 (E_RNA) where: Base-Base interactions energy: -113.899 where: short stacking energy: -58.000 Base-Backbone interact. energy: -0.094 local terms energy: -66.907919 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -11.024 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -16.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -91.101203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.101203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.101203 (E_RNA) where: Base-Base interactions energy: -40.188 where: short stacking energy: -26.730 Base-Backbone interact. energy: -0.275 local terms energy: -50.638438 where: bonds (distance) C4'-P energy: -6.915 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -3.906 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: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -92.847263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.847263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.847263 (E_RNA) where: Base-Base interactions energy: -33.699 where: short stacking energy: -29.046 Base-Backbone interact. energy: -0.738 local terms energy: -58.410514 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -104.414372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.414372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.414372 (E_RNA) where: Base-Base interactions energy: -60.845 where: short stacking energy: -25.634 Base-Backbone interact. energy: -0.403 local terms energy: -43.166333 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -9.886 flat angles C4'-P-C4' energy: -10.241 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -88.600991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.600991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.600991 (E_RNA) where: Base-Base interactions energy: -36.782 where: short stacking energy: -32.588 Base-Backbone interact. energy: 0.498 local terms energy: -52.316962 where: bonds (distance) C4'-P energy: -6.102 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -233.456801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.456801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.456801 (E_RNA) where: Base-Base interactions energy: -162.322 where: short stacking energy: -73.473 Base-Backbone interact. energy: -0.483 local terms energy: -70.651872 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -10.076 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -191.461929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.461929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.461929 (E_RNA) where: Base-Base interactions energy: -125.684 where: short stacking energy: -61.072 Base-Backbone interact. energy: -0.158 local terms energy: -65.619352 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -12.630 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: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -197.783112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.783112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.783112 (E_RNA) where: Base-Base interactions energy: -119.754 where: short stacking energy: -53.517 Base-Backbone interact. energy: -0.403 local terms energy: -77.626745 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -14.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -192.031166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.031166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.031166 (E_RNA) where: Base-Base interactions energy: -124.662 where: short stacking energy: -61.248 Base-Backbone interact. energy: 0.610 local terms energy: -67.978733 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -15.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -182.470943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.470943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.470943 (E_RNA) where: Base-Base interactions energy: -119.266 where: short stacking energy: -58.910 Base-Backbone interact. energy: 0.423 local terms energy: -63.627351 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -10.976 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -194.026518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.026518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.026518 (E_RNA) where: Base-Base interactions energy: -127.391 where: short stacking energy: -62.624 Base-Backbone interact. energy: -0.061 local terms energy: -66.575297 where: bonds (distance) C4'-P energy: -9.755 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -10.545 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -98.155284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.155284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.155284 (E_RNA) where: Base-Base interactions energy: -44.257 where: short stacking energy: -32.486 Base-Backbone interact. energy: 1.221 local terms energy: -55.118956 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -94.376378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.376378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.376378 (E_RNA) where: Base-Base interactions energy: -36.613 where: short stacking energy: -28.089 Base-Backbone interact. energy: -0.042 local terms energy: -57.721238 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -96.037095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.037095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.037095 (E_RNA) where: Base-Base interactions energy: -43.235 where: short stacking energy: -31.321 Base-Backbone interact. energy: -0.171 local terms energy: -52.630250 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -10.645 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -81.718732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.718732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.718732 (E_RNA) where: Base-Base interactions energy: -30.455 where: short stacking energy: -22.956 Base-Backbone interact. energy: -0.402 local terms energy: -50.861764 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -10.319 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -4.278 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: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -234.470130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.470130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.470130 (E_RNA) where: Base-Base interactions energy: -155.832 where: short stacking energy: -66.401 Base-Backbone interact. energy: -0.133 local terms energy: -78.504765 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -206.578190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.578190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.578190 (E_RNA) where: Base-Base interactions energy: -133.252 where: short stacking energy: -69.219 Base-Backbone interact. energy: -0.004 local terms energy: -73.322106 where: bonds (distance) C4'-P energy: -9.258 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -18.652 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: 253 Temperature: 1.000000 Total energy: -196.147650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.147650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.147650 (E_RNA) where: Base-Base interactions energy: -126.263 where: short stacking energy: -60.765 Base-Backbone interact. energy: 3.047 local terms energy: -72.932311 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -193.742127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.742127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.742127 (E_RNA) where: Base-Base interactions energy: -121.769 where: short stacking energy: -54.592 Base-Backbone interact. energy: -0.145 local terms energy: -71.828297 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -13.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -192.972962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.972962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.972962 (E_RNA) where: Base-Base interactions energy: -122.826 where: short stacking energy: -57.894 Base-Backbone interact. energy: -0.030 local terms energy: -70.116635 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -177.426109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.426109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.426109 (E_RNA) where: Base-Base interactions energy: -112.995 where: short stacking energy: -55.428 Base-Backbone interact. energy: 0.033 local terms energy: -64.464596 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -17.023 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: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -109.978390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.978390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.978390 (E_RNA) where: Base-Base interactions energy: -48.878 where: short stacking energy: -44.310 Base-Backbone interact. energy: -0.166 local terms energy: -60.934195 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -106.421105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.421105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.421105 (E_RNA) where: Base-Base interactions energy: -45.600 where: short stacking energy: -36.283 Base-Backbone interact. energy: 1.446 local terms energy: -62.266524 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -4.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -85.006665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.006665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.006665 (E_RNA) where: Base-Base interactions energy: -39.360 where: short stacking energy: -23.263 Base-Backbone interact. energy: -0.364 local terms energy: -45.282917 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -1.115 tors. eta vs tors. theta energy: 1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -81.373072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.373072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.373072 (E_RNA) where: Base-Base interactions energy: -29.302 where: short stacking energy: -26.097 Base-Backbone interact. energy: -0.101 local terms energy: -51.969907 where: bonds (distance) C4'-P energy: -10.088 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -10.432 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -4.227 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: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -234.511412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.511412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.511412 (E_RNA) where: Base-Base interactions energy: -157.049 where: short stacking energy: -61.611 Base-Backbone interact. energy: -1.644 local terms energy: -75.817883 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -205.801174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.801174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.801174 (E_RNA) where: Base-Base interactions energy: -126.972 where: short stacking energy: -55.432 Base-Backbone interact. energy: -1.225 local terms energy: -77.604506 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -15.213 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: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -190.874308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.874308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.874308 (E_RNA) where: Base-Base interactions energy: -120.685 where: short stacking energy: -64.276 Base-Backbone interact. energy: -0.005 local terms energy: -70.184253 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -16.628 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: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -189.174636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.174636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.174636 (E_RNA) where: Base-Base interactions energy: -117.534 where: short stacking energy: -55.695 Base-Backbone interact. energy: -0.134 local terms energy: -71.506800 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -194.776069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.776069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.776069 (E_RNA) where: Base-Base interactions energy: -119.050 where: short stacking energy: -61.976 Base-Backbone interact. energy: -0.019 local terms energy: -75.706621 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -183.946877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.946877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.946877 (E_RNA) where: Base-Base interactions energy: -113.241 where: short stacking energy: -51.879 Base-Backbone interact. energy: -0.005 local terms energy: -70.701252 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -16.306 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: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -108.133909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.133909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.133909 (E_RNA) where: Base-Base interactions energy: -52.301 where: short stacking energy: -40.674 Base-Backbone interact. energy: -0.069 local terms energy: -55.763546 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -3.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -86.868166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.868166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.868166 (E_RNA) where: Base-Base interactions energy: -32.577 where: short stacking energy: -28.301 Base-Backbone interact. energy: 1.099 local terms energy: -55.389931 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -85.965762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.965762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.965762 (E_RNA) where: Base-Base interactions energy: -32.557 where: short stacking energy: -27.843 Base-Backbone interact. energy: -0.077 local terms energy: -53.331092 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: 0.202 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: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -84.255325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.255325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.255325 (E_RNA) where: Base-Base interactions energy: -24.119 where: short stacking energy: -23.730 Base-Backbone interact. energy: -0.171 local terms energy: -59.964641 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -5.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -234.183228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.183228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.183228 (E_RNA) where: Base-Base interactions energy: -159.985 where: short stacking energy: -58.635 Base-Backbone interact. energy: -0.331 local terms energy: -73.866461 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -204.879070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.879070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.879070 (E_RNA) where: Base-Base interactions energy: -127.469 where: short stacking energy: -67.102 Base-Backbone interact. energy: -0.038 local terms energy: -77.372363 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -17.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -198.612773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.612773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.612773 (E_RNA) where: Base-Base interactions energy: -125.337 where: short stacking energy: -59.711 Base-Backbone interact. energy: -0.159 local terms energy: -73.117116 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -11.754 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: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -207.349640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.349640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.349640 (E_RNA) where: Base-Base interactions energy: -135.356 where: short stacking energy: -74.382 Base-Backbone interact. energy: -0.001 local terms energy: -71.992947 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -191.956732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.956732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.956732 (E_RNA) where: Base-Base interactions energy: -124.010 where: short stacking energy: -55.296 Base-Backbone interact. energy: -0.496 local terms energy: -67.451427 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -10.989 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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -188.531194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.531194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.531194 (E_RNA) where: Base-Base interactions energy: -124.096 where: short stacking energy: -57.800 Base-Backbone interact. energy: 1.789 local terms energy: -66.223984 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -9.808 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -16.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -105.271077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.271077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.271077 (E_RNA) where: Base-Base interactions energy: -48.549 where: short stacking energy: -40.586 Base-Backbone interact. energy: -0.074 local terms energy: -56.648283 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -6.100 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: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -94.579314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.579314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.579314 (E_RNA) where: Base-Base interactions energy: -36.574 where: short stacking energy: -36.574 Base-Backbone interact. energy: -0.028 local terms energy: -57.977366 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -10.322 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -11.270 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: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -91.047084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.047084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.047084 (E_RNA) where: Base-Base interactions energy: -40.533 where: short stacking energy: -18.462 Base-Backbone interact. energy: -0.287 local terms energy: -50.227232 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: 2.645 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: 255 Temperature: 1.350000 Total energy: -76.149432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.149432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.149432 (E_RNA) where: Base-Base interactions energy: -28.531 where: short stacking energy: -28.531 Base-Backbone interact. energy: -0.089 local terms energy: -47.529938 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -10.873 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -0.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -218.622749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.622749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.622749 (E_RNA) where: Base-Base interactions energy: -139.118 where: short stacking energy: -70.736 Base-Backbone interact. energy: -0.285 local terms energy: -79.219823 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -235.849136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.849136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.849136 (E_RNA) where: Base-Base interactions energy: -163.524 where: short stacking energy: -60.824 Base-Backbone interact. energy: -0.097 local terms energy: -72.228316 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -195.771132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.771132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.771132 (E_RNA) where: Base-Base interactions energy: -124.248 where: short stacking energy: -68.565 Base-Backbone interact. energy: -0.024 local terms energy: -71.498992 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -20.331 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: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -191.247380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.247380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.247380 (E_RNA) where: Base-Base interactions energy: -121.306 where: short stacking energy: -61.892 Base-Backbone interact. energy: 0.664 local terms energy: -70.605870 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -17.651 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: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -196.402098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.402098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.402098 (E_RNA) where: Base-Base interactions energy: -121.682 where: short stacking energy: -60.068 Base-Backbone interact. energy: -1.292 local terms energy: -73.427265 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -177.272441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.272441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.272441 (E_RNA) where: Base-Base interactions energy: -109.493 where: short stacking energy: -53.781 Base-Backbone interact. energy: -0.083 local terms energy: -67.696669 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -13.409 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: 256 Temperature: 1.200000 Total energy: -93.295661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.295661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.295661 (E_RNA) where: Base-Base interactions energy: -28.780 where: short stacking energy: -22.692 Base-Backbone interact. energy: 1.911 local terms energy: -66.426701 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -82.553681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.553681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.553681 (E_RNA) where: Base-Base interactions energy: -44.076 where: short stacking energy: -20.531 Base-Backbone interact. energy: -0.088 local terms energy: -38.389589 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -10.073 flat angles C4'-P-C4' energy: -11.206 flat angles P-C4'-P energy: -3.246 tors. eta vs tors. theta energy: 2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -93.182376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.182376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.182376 (E_RNA) where: Base-Base interactions energy: -41.373 where: short stacking energy: -35.670 Base-Backbone interact. energy: -0.015 local terms energy: -51.794156 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -5.958 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -7.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -79.180318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.180318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.180318 (E_RNA) where: Base-Base interactions energy: -25.763 where: short stacking energy: -18.929 Base-Backbone interact. energy: -0.046 local terms energy: -53.371332 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -5.196 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: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -211.925034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.925034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.925034 (E_RNA) where: Base-Base interactions energy: -139.532 where: short stacking energy: -58.781 Base-Backbone interact. energy: -0.023 local terms energy: -72.370408 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -231.601350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.601350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.601350 (E_RNA) where: Base-Base interactions energy: -155.048 where: short stacking energy: -61.267 Base-Backbone interact. energy: -0.168 local terms energy: -76.385027 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -16.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -207.405420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.405420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.405420 (E_RNA) where: Base-Base interactions energy: -129.845 where: short stacking energy: -63.859 Base-Backbone interact. energy: -0.010 local terms energy: -77.550218 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -212.826154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.826154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.826154 (E_RNA) where: Base-Base interactions energy: -133.282 where: short stacking energy: -67.210 Base-Backbone interact. energy: -0.077 local terms energy: -79.466765 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -200.645779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.645779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.645779 (E_RNA) where: Base-Base interactions energy: -125.884 where: short stacking energy: -67.205 Base-Backbone interact. energy: 0.135 local terms energy: -74.896692 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -12.028 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: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -174.103841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.103841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.103841 (E_RNA) where: Base-Base interactions energy: -110.776 where: short stacking energy: -54.429 Base-Backbone interact. energy: -0.697 local terms energy: -62.631379 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -10.133 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -13.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -96.824864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.824864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.824864 (E_RNA) where: Base-Base interactions energy: -49.285 where: short stacking energy: -44.172 Base-Backbone interact. energy: -0.213 local terms energy: -47.326712 where: bonds (distance) C4'-P energy: -10.449 bonds (distance) P-C4' energy: -12.152 flat angles C4'-P-C4' energy: -11.033 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -82.521451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.521451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.521451 (E_RNA) where: Base-Base interactions energy: -26.606 where: short stacking energy: -23.631 Base-Backbone interact. energy: -0.178 local terms energy: -55.736700 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -9.342 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -7.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -76.187982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.187982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.187982 (E_RNA) where: Base-Base interactions energy: -34.566 where: short stacking energy: -26.144 Base-Backbone interact. energy: -0.212 local terms energy: -41.410559 where: bonds (distance) C4'-P energy: -8.599 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -9.684 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: 1.613 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: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -89.312350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.312350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.312350 (E_RNA) where: Base-Base interactions energy: -33.057 where: short stacking energy: -27.357 Base-Backbone interact. energy: -0.215 local terms energy: -56.040523 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -3.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -238.168655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.168655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.168655 (E_RNA) where: Base-Base interactions energy: -159.740 where: short stacking energy: -58.006 Base-Backbone interact. energy: 0.199 local terms energy: -78.627938 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -18.157 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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -210.766236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.766236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.766236 (E_RNA) where: Base-Base interactions energy: -133.684 where: short stacking energy: -67.066 Base-Backbone interact. energy: -0.106 local terms energy: -76.975763 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -7.233 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: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -194.121621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.121621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.121621 (E_RNA) where: Base-Base interactions energy: -125.573 where: short stacking energy: -61.099 Base-Backbone interact. energy: -0.133 local terms energy: -68.415815 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -213.981307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.981307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.981307 (E_RNA) where: Base-Base interactions energy: -150.465 where: short stacking energy: -63.130 Base-Backbone interact. energy: -0.318 local terms energy: -63.198600 where: bonds (distance) C4'-P energy: -6.189 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -184.348654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.348654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.348654 (E_RNA) where: Base-Base interactions energy: -115.148 where: short stacking energy: -53.826 Base-Backbone interact. energy: -0.276 local terms energy: -68.924755 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: -16.641 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: 258 Temperature: 1.150000 Total energy: -174.789761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.789761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.789761 (E_RNA) where: Base-Base interactions energy: -105.569 where: short stacking energy: -43.088 Base-Backbone interact. energy: -0.047 local terms energy: -69.174213 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -97.256944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.256944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.256944 (E_RNA) where: Base-Base interactions energy: -34.542 where: short stacking energy: -32.744 Base-Backbone interact. energy: -0.092 local terms energy: -62.622820 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -9.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -103.567543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.567543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.567543 (E_RNA) where: Base-Base interactions energy: -42.535 where: short stacking energy: -42.535 Base-Backbone interact. energy: -0.273 local terms energy: -60.759444 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -86.538410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.538410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.538410 (E_RNA) where: Base-Base interactions energy: -37.022 where: short stacking energy: -33.850 Base-Backbone interact. energy: 0.410 local terms energy: -49.926204 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -12.289 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -87.090643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.090643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.090643 (E_RNA) where: Base-Base interactions energy: -40.855 where: short stacking energy: -36.258 Base-Backbone interact. energy: -0.900 local terms energy: -45.336024 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -10.120 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: 0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -242.558868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.558868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.558868 (E_RNA) where: Base-Base interactions energy: -164.628 where: short stacking energy: -57.455 Base-Backbone interact. energy: -0.105 local terms energy: -77.825363 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -213.293195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.293195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.293195 (E_RNA) where: Base-Base interactions energy: -141.433 where: short stacking energy: -55.234 Base-Backbone interact. energy: -0.757 local terms energy: -71.102984 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -12.982 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: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -197.255454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.255454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.255454 (E_RNA) where: Base-Base interactions energy: -128.642 where: short stacking energy: -49.596 Base-Backbone interact. energy: -2.243 local terms energy: -66.370719 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -12.474 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: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -188.452455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.452455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.452455 (E_RNA) where: Base-Base interactions energy: -122.008 where: short stacking energy: -49.180 Base-Backbone interact. energy: 0.600 local terms energy: -67.044752 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -11.473 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: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -214.329026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.329026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.329026 (E_RNA) where: Base-Base interactions energy: -141.731 where: short stacking energy: -64.838 Base-Backbone interact. energy: -0.186 local terms energy: -72.411801 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -184.678581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.678581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.678581 (E_RNA) where: Base-Base interactions energy: -123.935 where: short stacking energy: -56.104 Base-Backbone interact. energy: -0.098 local terms energy: -60.645018 where: bonds (distance) C4'-P energy: -8.628 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -18.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -113.390554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.390554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.390554 (E_RNA) where: Base-Base interactions energy: -63.987 where: short stacking energy: -29.078 Base-Backbone interact. energy: -0.912 local terms energy: -48.490612 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -2.173 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: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -96.521717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.521717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.521717 (E_RNA) where: Base-Base interactions energy: -38.971 where: short stacking energy: -38.971 Base-Backbone interact. energy: 0.234 local terms energy: -57.785476 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -3.378 tors. eta vs tors. theta energy: -11.719 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: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -85.892347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.892347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.892347 (E_RNA) where: Base-Base interactions energy: -34.437 where: short stacking energy: -34.437 Base-Backbone interact. energy: -0.431 local terms energy: -51.024687 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -3.413 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: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -88.787301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.787301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.787301 (E_RNA) where: Base-Base interactions energy: -27.483 where: short stacking energy: -24.355 Base-Backbone interact. energy: -0.158 local terms energy: -61.146310 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -10.276 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: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -238.418705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.418705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.418705 (E_RNA) where: Base-Base interactions energy: -158.313 where: short stacking energy: -63.955 Base-Backbone interact. energy: -0.514 local terms energy: -79.591027 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -196.561931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.561931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.561931 (E_RNA) where: Base-Base interactions energy: -118.811 where: short stacking energy: -49.812 Base-Backbone interact. energy: -0.036 local terms energy: -77.715298 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -16.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -195.135666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.135666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.135666 (E_RNA) where: Base-Base interactions energy: -122.666 where: short stacking energy: -58.695 Base-Backbone interact. energy: -0.372 local terms energy: -72.097618 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -10.827 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: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -197.123786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.123786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.123786 (E_RNA) where: Base-Base interactions energy: -126.644 where: short stacking energy: -61.853 Base-Backbone interact. energy: -0.024 local terms energy: -70.455491 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -17.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -194.854168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.854168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.854168 (E_RNA) where: Base-Base interactions energy: -128.497 where: short stacking energy: -46.495 Base-Backbone interact. energy: -0.101 local terms energy: -66.256020 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -13.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -174.979268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.979268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.979268 (E_RNA) where: Base-Base interactions energy: -103.155 where: short stacking energy: -47.029 Base-Backbone interact. energy: -0.174 local terms energy: -71.649776 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -90.596263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.596263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.596263 (E_RNA) where: Base-Base interactions energy: -35.847 where: short stacking energy: -29.117 Base-Backbone interact. energy: 1.170 local terms energy: -55.918671 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -6.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -134.425752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.425752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.425752 (E_RNA) where: Base-Base interactions energy: -79.319 where: short stacking energy: -43.340 Base-Backbone interact. energy: -0.354 local terms energy: -54.752837 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -3.032 tors. eta vs tors. theta energy: -8.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -96.685189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.685189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.685189 (E_RNA) where: Base-Base interactions energy: -44.740 where: short stacking energy: -44.740 Base-Backbone interact. energy: -0.087 local terms energy: -51.858851 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -10.468 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -10.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -80.260461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.260461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.260461 (E_RNA) where: Base-Base interactions energy: -25.382 where: short stacking energy: -24.155 Base-Backbone interact. energy: -0.331 local terms energy: -54.547424 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -2.128 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: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -237.770709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.770709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.770709 (E_RNA) where: Base-Base interactions energy: -157.342 where: short stacking energy: -73.908 Base-Backbone interact. energy: -0.261 local terms energy: -80.167028 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -21.653 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: 261 Temperature: 0.950000 Total energy: -202.855908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.855908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.855908 (E_RNA) where: Base-Base interactions energy: -127.556 where: short stacking energy: -53.163 Base-Backbone interact. energy: -0.002 local terms energy: -75.298083 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -196.212416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.212416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.212416 (E_RNA) where: Base-Base interactions energy: -127.038 where: short stacking energy: -55.318 Base-Backbone interact. energy: -0.042 local terms energy: -69.132733 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -14.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -194.422745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.422745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.422745 (E_RNA) where: Base-Base interactions energy: -128.905 where: short stacking energy: -47.252 Base-Backbone interact. energy: -0.019 local terms energy: -65.498194 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -14.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -179.131384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.131384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.131384 (E_RNA) where: Base-Base interactions energy: -109.583 where: short stacking energy: -51.649 Base-Backbone interact. energy: -0.685 local terms energy: -68.862957 where: bonds (distance) C4'-P energy: -7.535 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -15.664 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: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -176.721853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.721853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.721853 (E_RNA) where: Base-Base interactions energy: -108.428 where: short stacking energy: -50.645 Base-Backbone interact. energy: -0.276 local terms energy: -68.017800 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -12.289 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -92.155525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.155525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.155525 (E_RNA) where: Base-Base interactions energy: -39.492 where: short stacking energy: -37.432 Base-Backbone interact. energy: -0.162 local terms energy: -52.501366 where: bonds (distance) C4'-P energy: -10.755 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -105.710172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.710172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.710172 (E_RNA) where: Base-Base interactions energy: -49.249 where: short stacking energy: -49.249 Base-Backbone interact. energy: -0.041 local terms energy: -56.419432 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -11.285 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -9.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -89.153237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.153237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.153237 (E_RNA) where: Base-Base interactions energy: -43.828 where: short stacking energy: -34.777 Base-Backbone interact. energy: -0.146 local terms energy: -45.178537 where: bonds (distance) C4'-P energy: -5.917 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -82.043182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.043182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.043182 (E_RNA) where: Base-Base interactions energy: -31.459 where: short stacking energy: -31.039 Base-Backbone interact. energy: -0.267 local terms energy: -50.317604 where: bonds (distance) C4'-P energy: -10.767 bonds (distance) P-C4' energy: -11.021 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -239.240494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.240494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.240494 (E_RNA) where: Base-Base interactions energy: -161.943 where: short stacking energy: -67.768 Base-Backbone interact. energy: -1.566 local terms energy: -75.731731 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -209.217806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.217806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.217806 (E_RNA) where: Base-Base interactions energy: -129.888 where: short stacking energy: -66.710 Base-Backbone interact. energy: -0.104 local terms energy: -79.226192 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -197.763697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.763697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.763697 (E_RNA) where: Base-Base interactions energy: -120.843 where: short stacking energy: -56.283 Base-Backbone interact. energy: -0.107 local terms energy: -76.813010 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -17.661 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: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -198.907106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.907106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.907106 (E_RNA) where: Base-Base interactions energy: -131.719 where: short stacking energy: -63.974 Base-Backbone interact. energy: -0.003 local terms energy: -67.185121 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -9.902 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -15.751 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: 262 Temperature: 1.100000 Total energy: -203.626132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.626132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.626132 (E_RNA) where: Base-Base interactions energy: -131.629 where: short stacking energy: -69.970 Base-Backbone interact. energy: 1.394 local terms energy: -73.391814 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -20.849 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: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -183.481986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.481986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.481986 (E_RNA) where: Base-Base interactions energy: -112.409 where: short stacking energy: -47.583 Base-Backbone interact. energy: 0.146 local terms energy: -71.219420 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -12.304 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: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -92.667559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.667559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.667559 (E_RNA) where: Base-Base interactions energy: -42.539 where: short stacking energy: -37.483 Base-Backbone interact. energy: -0.120 local terms energy: -50.008432 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -10.113 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -4.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -83.205958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.205958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.205958 (E_RNA) where: Base-Base interactions energy: -26.926 where: short stacking energy: -26.926 Base-Backbone interact. energy: -0.208 local terms energy: -56.072351 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -10.118 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: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -80.212410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.212410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.212410 (E_RNA) where: Base-Base interactions energy: -27.015 where: short stacking energy: -16.821 Base-Backbone interact. energy: -0.128 local terms energy: -53.069383 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -8.105 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: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -83.828503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.828503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.828503 (E_RNA) where: Base-Base interactions energy: -27.091 where: short stacking energy: -21.294 Base-Backbone interact. energy: -0.304 local terms energy: -56.432935 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -3.734 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: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -242.150651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.150651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.150651 (E_RNA) where: Base-Base interactions energy: -170.058 where: short stacking energy: -61.561 Base-Backbone interact. energy: -0.587 local terms energy: -71.505560 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -19.975 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: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -206.870194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.870194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.870194 (E_RNA) where: Base-Base interactions energy: -134.466 where: short stacking energy: -62.801 Base-Backbone interact. energy: 0.265 local terms energy: -72.668716 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -13.507 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: 263 Temperature: 1.000000 Total energy: -203.495307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.495307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.495307 (E_RNA) where: Base-Base interactions energy: -129.231 where: short stacking energy: -62.157 Base-Backbone interact. energy: -0.002 local terms energy: -74.261524 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -205.137156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.137156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.137156 (E_RNA) where: Base-Base interactions energy: -126.687 where: short stacking energy: -65.080 Base-Backbone interact. energy: 0.093 local terms energy: -78.542588 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -17.898 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: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -185.674889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.674889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.674889 (E_RNA) where: Base-Base interactions energy: -115.675 where: short stacking energy: -57.300 Base-Backbone interact. energy: -0.060 local terms energy: -69.940439 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -179.240635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.240635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.240635 (E_RNA) where: Base-Base interactions energy: -114.129 where: short stacking energy: -47.679 Base-Backbone interact. energy: 0.259 local terms energy: -65.370955 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -7.056 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -13.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -93.153848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.153848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.153848 (E_RNA) where: Base-Base interactions energy: -48.600 where: short stacking energy: -40.130 Base-Backbone interact. energy: 0.485 local terms energy: -45.038755 where: bonds (distance) C4'-P energy: -10.177 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: 2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -91.043730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.043730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.043730 (E_RNA) where: Base-Base interactions energy: -39.920 where: short stacking energy: -29.944 Base-Backbone interact. energy: 0.568 local terms energy: -51.691933 where: bonds (distance) C4'-P energy: -9.469 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -2.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -104.129187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.129187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.129187 (E_RNA) where: Base-Base interactions energy: -44.558 where: short stacking energy: -35.178 Base-Backbone interact. energy: -0.199 local terms energy: -59.372707 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -76.048364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.048364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.048364 (E_RNA) where: Base-Base interactions energy: -34.194 where: short stacking energy: -33.248 Base-Backbone interact. energy: -0.270 local terms energy: -41.583873 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -6.844 flat angles C4'-P-C4' energy: -5.368 flat angles P-C4'-P energy: -8.624 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: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -240.103099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.103099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.103099 (E_RNA) where: Base-Base interactions energy: -170.097 where: short stacking energy: -66.474 Base-Backbone interact. energy: -0.071 local terms energy: -69.934760 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -11.100 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -18.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -208.642656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.642656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.642656 (E_RNA) where: Base-Base interactions energy: -138.045 where: short stacking energy: -67.190 Base-Backbone interact. energy: -0.000 local terms energy: -70.597539 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -20.153 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: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -209.249820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.249820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.249820 (E_RNA) where: Base-Base interactions energy: -129.114 where: short stacking energy: -68.213 Base-Backbone interact. energy: -0.359 local terms energy: -79.777666 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -21.358 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: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -186.208332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.208332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.208332 (E_RNA) where: Base-Base interactions energy: -121.536 where: short stacking energy: -64.498 Base-Backbone interact. energy: -0.035 local terms energy: -64.637556 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -187.590663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.590663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.590663 (E_RNA) where: Base-Base interactions energy: -107.168 where: short stacking energy: -60.699 Base-Backbone interact. energy: -0.074 local terms energy: -80.348038 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -160.213949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.213949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.213949 (E_RNA) where: Base-Base interactions energy: -104.023 where: short stacking energy: -44.727 Base-Backbone interact. energy: -0.296 local terms energy: -55.894508 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -9.570 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -101.244634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.244634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.244634 (E_RNA) where: Base-Base interactions energy: -51.130 where: short stacking energy: -29.251 Base-Backbone interact. energy: -0.188 local terms energy: -49.927039 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -11.388 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: 1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -91.238538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.238538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.238538 (E_RNA) where: Base-Base interactions energy: -42.441 where: short stacking energy: -37.922 Base-Backbone interact. energy: -0.525 local terms energy: -48.272709 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -8.247 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -3.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -101.869795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.869795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.869795 (E_RNA) where: Base-Base interactions energy: -46.564 where: short stacking energy: -39.741 Base-Backbone interact. energy: -0.004 local terms energy: -55.302130 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -95.120667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.120667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.120667 (E_RNA) where: Base-Base interactions energy: -41.790 where: short stacking energy: -28.086 Base-Backbone interact. energy: -0.201 local terms energy: -53.129494 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -234.083607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.083607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.083607 (E_RNA) where: Base-Base interactions energy: -159.291 where: short stacking energy: -62.283 Base-Backbone interact. energy: -0.217 local terms energy: -74.576179 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -15.652 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: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -214.829901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.829901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.829901 (E_RNA) where: Base-Base interactions energy: -130.717 where: short stacking energy: -67.626 Base-Backbone interact. energy: -0.026 local terms energy: -84.086735 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -195.311587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.311587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.311587 (E_RNA) where: Base-Base interactions energy: -122.548 where: short stacking energy: -60.115 Base-Backbone interact. energy: 0.235 local terms energy: -72.998437 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -189.332470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.332470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.332470 (E_RNA) where: Base-Base interactions energy: -127.009 where: short stacking energy: -46.184 Base-Backbone interact. energy: -0.046 local terms energy: -62.278020 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -11.541 flat angles C4'-P-C4' energy: -10.445 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -14.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -181.105761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.105761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.105761 (E_RNA) where: Base-Base interactions energy: -114.418 where: short stacking energy: -48.471 Base-Backbone interact. energy: -0.066 local terms energy: -66.621950 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -103.691556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.691556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.691556 (E_RNA) where: Base-Base interactions energy: -38.411 where: short stacking energy: -36.355 Base-Backbone interact. energy: -0.006 local terms energy: -65.274689 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -12.304 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: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -145.767577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.767577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.767577 (E_RNA) where: Base-Base interactions energy: -76.751 where: short stacking energy: -39.405 Base-Backbone interact. energy: -0.470 local terms energy: -68.546166 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -10.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -92.966899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.966899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.966899 (E_RNA) where: Base-Base interactions energy: -37.114 where: short stacking energy: -32.838 Base-Backbone interact. energy: -0.008 local terms energy: -55.845733 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -3.711 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: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -79.038373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.038373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.038373 (E_RNA) where: Base-Base interactions energy: -21.511 where: short stacking energy: -21.202 Base-Backbone interact. energy: -0.055 local terms energy: -57.472667 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -11.052 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -1.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -82.346177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.346177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.346177 (E_RNA) where: Base-Base interactions energy: -31.044 where: short stacking energy: -29.404 Base-Backbone interact. energy: -0.048 local terms energy: -51.255016 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -3.615 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: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -240.915094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.915094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.915094 (E_RNA) where: Base-Base interactions energy: -162.008 where: short stacking energy: -63.984 Base-Backbone interact. energy: -0.319 local terms energy: -78.587340 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -19.584 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: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -203.873394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.873394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.873394 (E_RNA) where: Base-Base interactions energy: -129.849 where: short stacking energy: -61.402 Base-Backbone interact. energy: -0.009 local terms energy: -74.014459 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -11.026 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: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -198.183251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.183251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.183251 (E_RNA) where: Base-Base interactions energy: -132.030 where: short stacking energy: -57.030 Base-Backbone interact. energy: -0.023 local terms energy: -66.130209 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -3.686 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -188.110495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.110495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.110495 (E_RNA) where: Base-Base interactions energy: -128.161 where: short stacking energy: -59.799 Base-Backbone interact. energy: -0.060 local terms energy: -59.888746 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -1.160 tors. eta vs tors. theta energy: -14.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -120.846504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.846504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.846504 (E_RNA) where: Base-Base interactions energy: -52.947 where: short stacking energy: -48.220 Base-Backbone interact. energy: -0.399 local terms energy: -67.500385 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -10.747 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: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -178.174834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.174834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.174834 (E_RNA) where: Base-Base interactions energy: -118.949 where: short stacking energy: -51.741 Base-Backbone interact. energy: -0.008 local terms energy: -59.218323 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -9.095 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -14.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -171.611358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.611358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.611358 (E_RNA) where: Base-Base interactions energy: -107.999 where: short stacking energy: -52.851 Base-Backbone interact. energy: -0.025 local terms energy: -63.588024 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -11.407 flat angles C4'-P-C4' energy: -11.672 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -85.227198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.227198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.227198 (E_RNA) where: Base-Base interactions energy: -32.402 where: short stacking energy: -32.402 Base-Backbone interact. energy: -0.338 local terms energy: -52.487488 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -10.927 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -100.151390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.151390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.151390 (E_RNA) where: Base-Base interactions energy: -46.360 where: short stacking energy: -32.100 Base-Backbone interact. energy: -0.218 local terms energy: -53.573824 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -9.577 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -2.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -71.951135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.951135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.951135 (E_RNA) where: Base-Base interactions energy: -15.966 where: short stacking energy: -11.653 Base-Backbone interact. energy: 1.927 local terms energy: -57.911943 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: 2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -239.827515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.827515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.827515 (E_RNA) where: Base-Base interactions energy: -161.238 where: short stacking energy: -61.194 Base-Backbone interact. energy: -0.181 local terms energy: -78.408419 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -19.851 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: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -225.752210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.752210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.752210 (E_RNA) where: Base-Base interactions energy: -145.343 where: short stacking energy: -64.928 Base-Backbone interact. energy: -0.087 local terms energy: -80.321723 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -215.662856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.662856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.662856 (E_RNA) where: Base-Base interactions energy: -136.582 where: short stacking energy: -62.376 Base-Backbone interact. energy: -0.560 local terms energy: -78.520489 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -20.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -181.698476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.698476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.698476 (E_RNA) where: Base-Base interactions energy: -112.143 where: short stacking energy: -52.455 Base-Backbone interact. energy: -0.032 local terms energy: -69.524184 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -15.833 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: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -107.664950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.664950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.664950 (E_RNA) where: Base-Base interactions energy: -44.080 where: short stacking energy: -44.080 Base-Backbone interact. energy: -0.009 local terms energy: -63.576035 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -8.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -172.246974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.246974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.246974 (E_RNA) where: Base-Base interactions energy: -109.105 where: short stacking energy: -60.176 Base-Backbone interact. energy: -0.050 local terms energy: -63.092235 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -181.026033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.026033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.026033 (E_RNA) where: Base-Base interactions energy: -125.443 where: short stacking energy: -45.229 Base-Backbone interact. energy: 0.684 local terms energy: -56.266923 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -10.765 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -11.369 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: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -85.006272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.006272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.006272 (E_RNA) where: Base-Base interactions energy: -31.355 where: short stacking energy: -25.167 Base-Backbone interact. energy: -0.057 local terms energy: -53.594086 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -104.189873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.189873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.189873 (E_RNA) where: Base-Base interactions energy: -48.346 where: short stacking energy: -37.463 Base-Backbone interact. energy: -0.114 local terms energy: -55.729778 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -9.177 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -8.228 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: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -83.046307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.046307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.046307 (E_RNA) where: Base-Base interactions energy: -36.244 where: short stacking energy: -28.049 Base-Backbone interact. energy: 0.026 local terms energy: -46.827816 where: bonds (distance) C4'-P energy: -10.164 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -9.849 flat angles P-C4'-P energy: -10.355 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: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -238.770780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.770780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.770780 (E_RNA) where: Base-Base interactions energy: -160.568 where: short stacking energy: -64.447 Base-Backbone interact. energy: -0.382 local terms energy: -77.821212 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -18.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -219.914807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.914807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.914807 (E_RNA) where: Base-Base interactions energy: -140.989 where: short stacking energy: -71.089 Base-Backbone interact. energy: -0.030 local terms energy: -78.896681 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -194.383799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.383799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.383799 (E_RNA) where: Base-Base interactions energy: -122.382 where: short stacking energy: -62.823 Base-Backbone interact. energy: -0.014 local terms energy: -71.987663 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -14.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -198.839522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.839522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.839522 (E_RNA) where: Base-Base interactions energy: -123.210 where: short stacking energy: -61.645 Base-Backbone interact. energy: 0.489 local terms energy: -76.118372 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -184.882815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.882815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.882815 (E_RNA) where: Base-Base interactions energy: -104.801 where: short stacking energy: -59.856 Base-Backbone interact. energy: -0.882 local terms energy: -79.199563 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -17.903 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: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -101.471195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.471195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.471195 (E_RNA) where: Base-Base interactions energy: -52.384 where: short stacking energy: -41.327 Base-Backbone interact. energy: 0.782 local terms energy: -49.868784 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -10.755 flat angles P-C4'-P energy: -3.021 tors. eta vs tors. theta energy: -10.600 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: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -161.956316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.956316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.956316 (E_RNA) where: Base-Base interactions energy: -104.046 where: short stacking energy: -47.005 Base-Backbone interact. energy: -1.341 local terms energy: -56.570088 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -4.288 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -88.085947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.085947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.085947 (E_RNA) where: Base-Base interactions energy: -37.267 where: short stacking energy: -35.778 Base-Backbone interact. energy: -0.085 local terms energy: -50.734221 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -11.038 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -106.709791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.709791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.709791 (E_RNA) where: Base-Base interactions energy: -59.416 where: short stacking energy: -34.511 Base-Backbone interact. energy: -0.302 local terms energy: -46.991930 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -4.094 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -88.935664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.935664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.935664 (E_RNA) where: Base-Base interactions energy: -43.894 where: short stacking energy: -35.102 Base-Backbone interact. energy: -0.413 local terms energy: -44.629277 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -8.520 flat angles P-C4'-P energy: -5.421 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: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -236.432042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.432042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.432042 (E_RNA) where: Base-Base interactions energy: -154.475 where: short stacking energy: -58.732 Base-Backbone interact. energy: 0.720 local terms energy: -82.677195 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -219.295385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.295385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.295385 (E_RNA) where: Base-Base interactions energy: -136.466 where: short stacking energy: -73.004 Base-Backbone interact. energy: -0.012 local terms energy: -82.817333 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -23.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -197.072116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.072116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.072116 (E_RNA) where: Base-Base interactions energy: -119.592 where: short stacking energy: -56.532 Base-Backbone interact. energy: -0.008 local terms energy: -77.472135 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -16.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -198.925601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.925601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.925601 (E_RNA) where: Base-Base interactions energy: -125.713 where: short stacking energy: -67.713 Base-Backbone interact. energy: -0.130 local terms energy: -73.082723 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -3.441 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -195.545034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.545034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.545034 (E_RNA) where: Base-Base interactions energy: -122.945 where: short stacking energy: -58.091 Base-Backbone interact. energy: -0.187 local terms energy: -72.412066 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -11.757 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -18.203 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: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -178.207156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.207156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.207156 (E_RNA) where: Base-Base interactions energy: -113.368 where: short stacking energy: -49.589 Base-Backbone interact. energy: -0.972 local terms energy: -63.867253 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -10.821 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -14.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -104.606125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.606125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.606125 (E_RNA) where: Base-Base interactions energy: -52.990 where: short stacking energy: -26.441 Base-Backbone interact. energy: -0.098 local terms energy: -51.517773 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: 3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -134.015896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.015896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.015896 (E_RNA) where: Base-Base interactions energy: -81.933 where: short stacking energy: -40.790 Base-Backbone interact. energy: -0.106 local terms energy: -51.976953 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -10.278 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -82.036602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.036602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.036602 (E_RNA) where: Base-Base interactions energy: -34.919 where: short stacking energy: -29.970 Base-Backbone interact. energy: -0.166 local terms energy: -46.951593 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -5.307 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -81.543371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.543371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.543371 (E_RNA) where: Base-Base interactions energy: -30.826 where: short stacking energy: -28.901 Base-Backbone interact. energy: -0.108 local terms energy: -50.609311 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -0.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -234.121846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.121846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.121846 (E_RNA) where: Base-Base interactions energy: -159.701 where: short stacking energy: -62.782 Base-Backbone interact. energy: -0.110 local terms energy: -74.310891 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -204.565946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.565946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.565946 (E_RNA) where: Base-Base interactions energy: -133.193 where: short stacking energy: -67.197 Base-Backbone interact. energy: -0.001 local terms energy: -71.371837 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -8.719 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -199.295968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.295968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.295968 (E_RNA) where: Base-Base interactions energy: -130.238 where: short stacking energy: -64.099 Base-Backbone interact. energy: -0.042 local terms energy: -69.015920 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -18.878 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: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -201.997106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.997106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.997106 (E_RNA) where: Base-Base interactions energy: -131.896 where: short stacking energy: -57.066 Base-Backbone interact. energy: -0.105 local terms energy: -69.996316 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -18.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -193.687047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.687047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.687047 (E_RNA) where: Base-Base interactions energy: -120.356 where: short stacking energy: -57.074 Base-Backbone interact. energy: -0.369 local terms energy: -72.962352 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -183.445140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.445140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.445140 (E_RNA) where: Base-Base interactions energy: -114.658 where: short stacking energy: -45.515 Base-Backbone interact. energy: 0.062 local terms energy: -68.849650 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -10.094 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: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -92.446812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.446812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.446812 (E_RNA) where: Base-Base interactions energy: -45.185 where: short stacking energy: -29.878 Base-Backbone interact. energy: 2.082 local terms energy: -49.343967 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -11.202 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: 2.302 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: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -146.211434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.211434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.211434 (E_RNA) where: Base-Base interactions energy: -85.038 where: short stacking energy: -46.355 Base-Backbone interact. energy: -0.452 local terms energy: -60.721683 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -10.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -85.185826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.185826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.185826 (E_RNA) where: Base-Base interactions energy: -25.376 where: short stacking energy: -25.376 Base-Backbone interact. energy: -0.075 local terms energy: -59.735156 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -3.533 tors. eta vs tors. theta energy: -6.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -70.123725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.123725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.123725 (E_RNA) where: Base-Base interactions energy: -29.073 where: short stacking energy: -9.254 Base-Backbone interact. energy: -0.053 local terms energy: -40.997176 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: 2.217 tors. eta vs tors. theta energy: 1.455 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: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -239.370915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.370915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.370915 (E_RNA) where: Base-Base interactions energy: -156.131 where: short stacking energy: -62.837 Base-Backbone interact. energy: -0.377 local terms energy: -82.862682 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -212.717389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.717389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.717389 (E_RNA) where: Base-Base interactions energy: -141.252 where: short stacking energy: -68.477 Base-Backbone interact. energy: -0.098 local terms energy: -71.366916 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -12.023 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -197.461490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.461490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.461490 (E_RNA) where: Base-Base interactions energy: -132.659 where: short stacking energy: -63.320 Base-Backbone interact. energy: 0.486 local terms energy: -65.288752 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -17.096 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: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -196.539930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.539930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.539930 (E_RNA) where: Base-Base interactions energy: -119.747 where: short stacking energy: -55.631 Base-Backbone interact. energy: -0.002 local terms energy: -76.791277 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -189.925967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.925967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.925967 (E_RNA) where: Base-Base interactions energy: -123.862 where: short stacking energy: -56.623 Base-Backbone interact. energy: -0.131 local terms energy: -65.933028 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -14.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -180.976648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.976648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.976648 (E_RNA) where: Base-Base interactions energy: -112.441 where: short stacking energy: -50.437 Base-Backbone interact. energy: -1.610 local terms energy: -66.924864 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -13.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -110.254019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.254019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.254019 (E_RNA) where: Base-Base interactions energy: -48.201 where: short stacking energy: -39.284 Base-Backbone interact. energy: -0.120 local terms energy: -61.933346 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -128.275119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.275119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.275119 (E_RNA) where: Base-Base interactions energy: -68.257 where: short stacking energy: -32.033 Base-Backbone interact. energy: -1.371 local terms energy: -58.647108 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -4.314 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: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -102.222215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.222215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.222215 (E_RNA) where: Base-Base interactions energy: -51.713 where: short stacking energy: -28.510 Base-Backbone interact. energy: -1.833 local terms energy: -48.676212 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -11.114 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -88.455072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.455072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.455072 (E_RNA) where: Base-Base interactions energy: -36.334 where: short stacking energy: -27.655 Base-Backbone interact. energy: -0.252 local terms energy: -51.869578 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -11.518 flat angles C4'-P-C4' energy: -11.575 flat angles P-C4'-P energy: -7.512 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: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -232.130321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.130321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.130321 (E_RNA) where: Base-Base interactions energy: -155.764 where: short stacking energy: -61.111 Base-Backbone interact. energy: -0.875 local terms energy: -75.491265 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -206.454589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.454589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.454589 (E_RNA) where: Base-Base interactions energy: -132.557 where: short stacking energy: -55.646 Base-Backbone interact. energy: -0.222 local terms energy: -73.676188 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -4.018 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -208.364672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.364672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.364672 (E_RNA) where: Base-Base interactions energy: -134.224 where: short stacking energy: -67.429 Base-Backbone interact. energy: -0.006 local terms energy: -74.133933 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -16.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -187.532219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.532219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.532219 (E_RNA) where: Base-Base interactions energy: -113.450 where: short stacking energy: -61.994 Base-Backbone interact. energy: -0.024 local terms energy: -74.058232 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -18.547 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: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -166.118165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.118165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.118165 (E_RNA) where: Base-Base interactions energy: -112.461 where: short stacking energy: -52.706 Base-Backbone interact. energy: -0.088 local terms energy: -53.569579 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -11.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -177.914984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.914984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.914984 (E_RNA) where: Base-Base interactions energy: -109.779 where: short stacking energy: -42.427 Base-Backbone interact. energy: -0.062 local terms energy: -68.073676 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -11.893 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -12.288 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: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -141.074350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.074350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.074350 (E_RNA) where: Base-Base interactions energy: -93.771 where: short stacking energy: -36.661 Base-Backbone interact. energy: -0.371 local terms energy: -46.932410 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -96.998757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.998757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.998757 (E_RNA) where: Base-Base interactions energy: -39.413 where: short stacking energy: -39.413 Base-Backbone interact. energy: 0.305 local terms energy: -57.890290 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -9.293 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -84.222331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.222331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.222331 (E_RNA) where: Base-Base interactions energy: -32.838 where: short stacking energy: -32.838 Base-Backbone interact. energy: 0.299 local terms energy: -51.683466 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -5.938 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -9.285 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: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -77.937494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.937494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.937494 (E_RNA) where: Base-Base interactions energy: -29.466 where: short stacking energy: -27.581 Base-Backbone interact. energy: -0.096 local terms energy: -48.375579 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -10.374 flat angles P-C4'-P energy: -1.858 tors. eta vs tors. theta energy: -2.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -234.980949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.980949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.980949 (E_RNA) where: Base-Base interactions energy: -163.022 where: short stacking energy: -62.000 Base-Backbone interact. energy: -0.209 local terms energy: -71.749912 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -14.001 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: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -217.347864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.347864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.347864 (E_RNA) where: Base-Base interactions energy: -135.526 where: short stacking energy: -75.722 Base-Backbone interact. energy: -0.004 local terms energy: -81.817055 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -220.671620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.671620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.671620 (E_RNA) where: Base-Base interactions energy: -148.556 where: short stacking energy: -64.078 Base-Backbone interact. energy: -0.715 local terms energy: -71.400600 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -1.516 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: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -190.955646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.955646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.955646 (E_RNA) where: Base-Base interactions energy: -116.726 where: short stacking energy: -55.154 Base-Backbone interact. energy: -0.112 local terms energy: -74.117302 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -16.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -193.541086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.541086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.541086 (E_RNA) where: Base-Base interactions energy: -124.165 where: short stacking energy: -64.317 Base-Backbone interact. energy: 0.274 local terms energy: -69.650869 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -180.304210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.304210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.304210 (E_RNA) where: Base-Base interactions energy: -122.783 where: short stacking energy: -50.589 Base-Backbone interact. energy: -0.502 local terms energy: -57.019771 where: bonds (distance) C4'-P energy: -9.858 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -14.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -165.614957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.614957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.614957 (E_RNA) where: Base-Base interactions energy: -106.644 where: short stacking energy: -57.315 Base-Backbone interact. energy: 0.645 local terms energy: -59.615986 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -112.580996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.580996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.580996 (E_RNA) where: Base-Base interactions energy: -64.944 where: short stacking energy: -27.256 Base-Backbone interact. energy: -0.145 local terms energy: -47.492064 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -12.528 flat angles C4'-P-C4' energy: -8.994 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -6.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -90.224096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.224096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.224096 (E_RNA) where: Base-Base interactions energy: -44.355 where: short stacking energy: -25.738 Base-Backbone interact. energy: 1.130 local terms energy: -46.998844 where: bonds (distance) C4'-P energy: -9.762 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -10.523 flat angles P-C4'-P energy: -6.030 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: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -85.972621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.972621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.972621 (E_RNA) where: Base-Base interactions energy: -41.455 where: short stacking energy: -29.519 Base-Backbone interact. energy: 0.808 local terms energy: -45.325400 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -11.519 flat angles C4'-P-C4' energy: -9.992 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -223.190305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.190305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.190305 (E_RNA) where: Base-Base interactions energy: -139.704 where: short stacking energy: -80.060 Base-Backbone interact. energy: -0.000 local terms energy: -83.486342 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -235.141241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.141241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.141241 (E_RNA) where: Base-Base interactions energy: -161.188 where: short stacking energy: -60.869 Base-Backbone interact. energy: -1.130 local terms energy: -72.823007 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -225.606976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.606976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.606976 (E_RNA) where: Base-Base interactions energy: -146.341 where: short stacking energy: -66.908 Base-Backbone interact. energy: -0.090 local terms energy: -79.175555 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -202.262817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.262817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.262817 (E_RNA) where: Base-Base interactions energy: -129.671 where: short stacking energy: -59.343 Base-Backbone interact. energy: -0.004 local terms energy: -72.588228 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -12.390 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: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -194.045287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.045287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.045287 (E_RNA) where: Base-Base interactions energy: -132.304 where: short stacking energy: -53.868 Base-Backbone interact. energy: 0.380 local terms energy: -62.120845 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -9.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -178.199203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.199203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.199203 (E_RNA) where: Base-Base interactions energy: -113.599 where: short stacking energy: -49.022 Base-Backbone interact. energy: 0.180 local terms energy: -64.780822 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -161.045521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.045521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.045521 (E_RNA) where: Base-Base interactions energy: -92.026 where: short stacking energy: -47.558 Base-Backbone interact. energy: -0.430 local terms energy: -68.589665 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -15.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -95.469233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.469233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.469233 (E_RNA) where: Base-Base interactions energy: -48.422 where: short stacking energy: -27.145 Base-Backbone interact. energy: 3.931 local terms energy: -50.977756 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -3.869 tors. eta vs tors. theta energy: 1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -83.005278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.005278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.005278 (E_RNA) where: Base-Base interactions energy: -39.384 where: short stacking energy: -26.103 Base-Backbone interact. energy: -0.156 local terms energy: -43.465597 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -8.096 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -3.100 tors. eta vs tors. theta energy: -0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -82.117222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.117222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.117222 (E_RNA) where: Base-Base interactions energy: -26.445 where: short stacking energy: -26.445 Base-Backbone interact. energy: 1.142 local terms energy: -56.814238 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -4.378 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -218.014818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.014818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.014818 (E_RNA) where: Base-Base interactions energy: -141.871 where: short stacking energy: -71.878 Base-Backbone interact. energy: -0.000 local terms energy: -76.143848 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -21.928 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: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -229.199548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.199548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.199548 (E_RNA) where: Base-Base interactions energy: -162.957 where: short stacking energy: -67.701 Base-Backbone interact. energy: -0.094 local terms energy: -66.148024 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -10.232 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -15.993 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: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -228.519782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.519782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.519782 (E_RNA) where: Base-Base interactions energy: -153.152 where: short stacking energy: -61.866 Base-Backbone interact. energy: -0.103 local terms energy: -75.264994 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -206.420859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.420859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.420859 (E_RNA) where: Base-Base interactions energy: -127.982 where: short stacking energy: -66.814 Base-Backbone interact. energy: -1.563 local terms energy: -76.875574 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -182.911124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.911124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.911124 (E_RNA) where: Base-Base interactions energy: -112.452 where: short stacking energy: -54.100 Base-Backbone interact. energy: -0.004 local terms energy: -70.454751 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -4.021 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -185.657575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.657575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.657575 (E_RNA) where: Base-Base interactions energy: -123.243 where: short stacking energy: -62.155 Base-Backbone interact. energy: -0.351 local terms energy: -62.063113 where: bonds (distance) C4'-P energy: -9.444 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -10.641 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -20.288 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: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -150.813449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.813449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.813449 (E_RNA) where: Base-Base interactions energy: -91.794 where: short stacking energy: -50.101 Base-Backbone interact. energy: -0.043 local terms energy: -58.976604 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -6.326 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -12.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -94.137691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.137691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.137691 (E_RNA) where: Base-Base interactions energy: -34.926 where: short stacking energy: -34.926 Base-Backbone interact. energy: -0.212 local terms energy: -58.999760 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -78.408343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.408343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.408343 (E_RNA) where: Base-Base interactions energy: -30.638 where: short stacking energy: -27.311 Base-Backbone interact. energy: 2.055 local terms energy: -49.825064 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -7.331 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -11.233 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: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -81.415687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.415687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.415687 (E_RNA) where: Base-Base interactions energy: -34.008 where: short stacking energy: -19.551 Base-Backbone interact. energy: -0.235 local terms energy: -47.172657 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -7.023 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -235.199759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.199759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.199759 (E_RNA) where: Base-Base interactions energy: -158.320 where: short stacking energy: -62.781 Base-Backbone interact. energy: 0.391 local terms energy: -77.270555 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -13.549 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: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -212.721375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.721375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.721375 (E_RNA) where: Base-Base interactions energy: -137.612 where: short stacking energy: -60.200 Base-Backbone interact. energy: -0.657 local terms energy: -74.452354 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -221.248029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.248029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.248029 (E_RNA) where: Base-Base interactions energy: -146.308 where: short stacking energy: -65.345 Base-Backbone interact. energy: -0.275 local terms energy: -74.664962 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -17.743 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: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -197.880212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.880212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.880212 (E_RNA) where: Base-Base interactions energy: -121.023 where: short stacking energy: -59.588 Base-Backbone interact. energy: -0.027 local terms energy: -76.830006 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -18.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -201.434887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.434887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.434887 (E_RNA) where: Base-Base interactions energy: -133.207 where: short stacking energy: -59.965 Base-Backbone interact. energy: 1.020 local terms energy: -69.248750 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -16.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -177.928219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.928219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.928219 (E_RNA) where: Base-Base interactions energy: -107.214 where: short stacking energy: -48.139 Base-Backbone interact. energy: -0.060 local terms energy: -70.654085 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -156.738598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.738598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.738598 (E_RNA) where: Base-Base interactions energy: -97.096 where: short stacking energy: -40.633 Base-Backbone interact. energy: 0.060 local terms energy: -59.703201 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -11.574 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: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -89.855175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.855175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.855175 (E_RNA) where: Base-Base interactions energy: -36.533 where: short stacking energy: -36.533 Base-Backbone interact. energy: 0.037 local terms energy: -53.358732 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -9.387 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -86.972798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.972798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.972798 (E_RNA) where: Base-Base interactions energy: -38.126 where: short stacking energy: -36.911 Base-Backbone interact. energy: -0.186 local terms energy: -48.661157 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -12.414 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -86.456839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.456839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.456839 (E_RNA) where: Base-Base interactions energy: -38.644 where: short stacking energy: -25.740 Base-Backbone interact. energy: -0.356 local terms energy: -47.456696 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -8.742 flat angles P-C4'-P energy: -8.085 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: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -237.623670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.623670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.623670 (E_RNA) where: Base-Base interactions energy: -158.544 where: short stacking energy: -58.139 Base-Backbone interact. energy: -1.188 local terms energy: -77.891231 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -215.735598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.735598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.735598 (E_RNA) where: Base-Base interactions energy: -137.139 where: short stacking energy: -68.390 Base-Backbone interact. energy: -0.944 local terms energy: -77.652001 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -10.382 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -23.239 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: 277 Temperature: 1.000000 Total energy: -208.760600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.760600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.760600 (E_RNA) where: Base-Base interactions energy: -129.686 where: short stacking energy: -75.132 Base-Backbone interact. energy: -0.002 local terms energy: -79.072659 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -197.366421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.366421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.366421 (E_RNA) where: Base-Base interactions energy: -124.922 where: short stacking energy: -50.345 Base-Backbone interact. energy: 1.179 local terms energy: -73.623211 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -13.832 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: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -188.862489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.862489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.862489 (E_RNA) where: Base-Base interactions energy: -115.640 where: short stacking energy: -58.196 Base-Backbone interact. energy: -0.017 local terms energy: -73.205485 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -179.662546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.662546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.662546 (E_RNA) where: Base-Base interactions energy: -121.858 where: short stacking energy: -56.926 Base-Backbone interact. energy: -0.153 local terms energy: -57.652037 where: bonds (distance) C4'-P energy: -10.054 bonds (distance) P-C4' energy: -9.155 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -15.031 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: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -179.025877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.025877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.025877 (E_RNA) where: Base-Base interactions energy: -114.193 where: short stacking energy: -55.687 Base-Backbone interact. energy: 0.682 local terms energy: -65.514521 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -10.942 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -14.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -94.939069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.939069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.939069 (E_RNA) where: Base-Base interactions energy: -46.882 where: short stacking energy: -38.319 Base-Backbone interact. energy: -0.054 local terms energy: -48.003110 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -11.649 flat angles P-C4'-P energy: -1.621 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -94.223664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.223664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.223664 (E_RNA) where: Base-Base interactions energy: -39.287 where: short stacking energy: -22.161 Base-Backbone interact. energy: 0.055 local terms energy: -54.992061 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -84.708530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.708530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.708530 (E_RNA) where: Base-Base interactions energy: -32.683 where: short stacking energy: -30.975 Base-Backbone interact. energy: -0.086 local terms energy: -51.939093 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -1.250 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: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -240.111720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.111720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.111720 (E_RNA) where: Base-Base interactions energy: -166.580 where: short stacking energy: -67.874 Base-Backbone interact. energy: -0.467 local terms energy: -73.064459 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -213.649679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.649679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.649679 (E_RNA) where: Base-Base interactions energy: -140.541 where: short stacking energy: -64.845 Base-Backbone interact. energy: -0.020 local terms energy: -73.089201 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -197.113567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.113567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.113567 (E_RNA) where: Base-Base interactions energy: -123.686 where: short stacking energy: -65.639 Base-Backbone interact. energy: -0.068 local terms energy: -73.360001 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -18.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -208.018407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.018407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.018407 (E_RNA) where: Base-Base interactions energy: -132.996 where: short stacking energy: -65.247 Base-Backbone interact. energy: -0.009 local terms energy: -75.013031 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -18.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -192.469417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.469417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.469417 (E_RNA) where: Base-Base interactions energy: -126.672 where: short stacking energy: -64.111 Base-Backbone interact. energy: -0.039 local terms energy: -65.758435 where: bonds (distance) C4'-P energy: -11.179 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -16.749 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: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -194.260179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.260179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.260179 (E_RNA) where: Base-Base interactions energy: -122.909 where: short stacking energy: -59.171 Base-Backbone interact. energy: 0.022 local terms energy: -71.373665 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -19.197 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: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -137.593295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.593295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.593295 (E_RNA) where: Base-Base interactions energy: -74.438 where: short stacking energy: -34.307 Base-Backbone interact. energy: 0.255 local terms energy: -63.410764 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -8.152 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: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -80.701617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.701617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.701617 (E_RNA) where: Base-Base interactions energy: -25.485 where: short stacking energy: -25.485 Base-Backbone interact. energy: -0.009 local terms energy: -55.208184 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -3.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -105.531549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.531549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.531549 (E_RNA) where: Base-Base interactions energy: -43.798 where: short stacking energy: -39.665 Base-Backbone interact. energy: -0.019 local terms energy: -61.714416 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -9.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -76.171946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.171946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.171946 (E_RNA) where: Base-Base interactions energy: -26.932 where: short stacking energy: -26.932 Base-Backbone interact. energy: -0.130 local terms energy: -49.109505 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -10.464 flat angles C4'-P-C4' energy: -7.762 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -3.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -234.590550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.590550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.590550 (E_RNA) where: Base-Base interactions energy: -161.162 where: short stacking energy: -60.832 Base-Backbone interact. energy: -0.071 local terms energy: -73.357295 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -17.277 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: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -220.249049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.249049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.249049 (E_RNA) where: Base-Base interactions energy: -144.683 where: short stacking energy: -70.260 Base-Backbone interact. energy: -0.176 local terms energy: -75.390074 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -18.662 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: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -201.048505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.048505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.048505 (E_RNA) where: Base-Base interactions energy: -133.221 where: short stacking energy: -72.066 Base-Backbone interact. energy: -0.098 local terms energy: -67.729557 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -4.681 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -196.582005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.582005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.582005 (E_RNA) where: Base-Base interactions energy: -118.129 where: short stacking energy: -64.858 Base-Backbone interact. energy: -0.005 local terms energy: -78.448273 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -19.929 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: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -192.026631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.026631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.026631 (E_RNA) where: Base-Base interactions energy: -115.436 where: short stacking energy: -54.570 Base-Backbone interact. energy: -0.011 local terms energy: -76.580481 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -181.583014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.583014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.583014 (E_RNA) where: Base-Base interactions energy: -120.841 where: short stacking energy: -38.442 Base-Backbone interact. energy: -0.365 local terms energy: -60.376489 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -10.817 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -8.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -145.809516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.809516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.809516 (E_RNA) where: Base-Base interactions energy: -87.444 where: short stacking energy: -44.315 Base-Backbone interact. energy: -0.136 local terms energy: -58.229279 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -87.268016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.268016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.268016 (E_RNA) where: Base-Base interactions energy: -29.923 where: short stacking energy: -29.923 Base-Backbone interact. energy: -0.268 local terms energy: -57.076885 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -119.590119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.590119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.590119 (E_RNA) where: Base-Base interactions energy: -67.633 where: short stacking energy: -32.552 Base-Backbone interact. energy: -0.192 local terms energy: -51.764597 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -9.592 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -87.021053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.021053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.021053 (E_RNA) where: Base-Base interactions energy: -31.019 where: short stacking energy: -18.377 Base-Backbone interact. energy: -0.242 local terms energy: -55.760199 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -5.104 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: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -224.381355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.381355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.381355 (E_RNA) where: Base-Base interactions energy: -142.652 where: short stacking energy: -73.309 Base-Backbone interact. energy: -0.101 local terms energy: -81.628478 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -22.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -226.708256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.708256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.708256 (E_RNA) where: Base-Base interactions energy: -151.291 where: short stacking energy: -61.234 Base-Backbone interact. energy: -0.506 local terms energy: -74.911486 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -199.314423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.314423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.314423 (E_RNA) where: Base-Base interactions energy: -124.226 where: short stacking energy: -64.317 Base-Backbone interact. energy: -0.001 local terms energy: -75.087600 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -15.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -200.845614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.845614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.845614 (E_RNA) where: Base-Base interactions energy: -127.436 where: short stacking energy: -64.256 Base-Backbone interact. energy: -0.008 local terms energy: -73.401739 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -9.015 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -191.361275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.361275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.361275 (E_RNA) where: Base-Base interactions energy: -114.986 where: short stacking energy: -61.722 Base-Backbone interact. energy: 0.752 local terms energy: -77.127645 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -20.600 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: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -182.924899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.924899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.924899 (E_RNA) where: Base-Base interactions energy: -111.438 where: short stacking energy: -60.916 Base-Backbone interact. energy: -0.123 local terms energy: -71.364680 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -16.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -169.632754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.632754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.632754 (E_RNA) where: Base-Base interactions energy: -107.487 where: short stacking energy: -51.474 Base-Backbone interact. energy: -0.002 local terms energy: -62.143150 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -9.030 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -82.094879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.094879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.094879 (E_RNA) where: Base-Base interactions energy: -31.164 where: short stacking energy: -17.015 Base-Backbone interact. energy: -0.024 local terms energy: -50.906485 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: 2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -79.089577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.089577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.089577 (E_RNA) where: Base-Base interactions energy: -33.679 where: short stacking energy: -33.679 Base-Backbone interact. energy: -0.049 local terms energy: -45.361442 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -7.295 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -100.466945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.466945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.466945 (E_RNA) where: Base-Base interactions energy: -44.332 where: short stacking energy: -23.650 Base-Backbone interact. energy: 0.067 local terms energy: -56.201800 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -4.389 tors. eta vs tors. theta energy: -6.744 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: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -216.512816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.512816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.512816 (E_RNA) where: Base-Base interactions energy: -144.011 where: short stacking energy: -72.220 Base-Backbone interact. energy: -0.001 local terms energy: -72.500750 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -234.459778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.459778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.459778 (E_RNA) where: Base-Base interactions energy: -163.748 where: short stacking energy: -56.903 Base-Backbone interact. energy: -0.060 local terms energy: -70.651636 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -18.800 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: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -197.447719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.447719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.447719 (E_RNA) where: Base-Base interactions energy: -125.922 where: short stacking energy: -62.091 Base-Backbone interact. energy: -0.010 local terms energy: -71.514957 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -18.911 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: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -210.863595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.863595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.863595 (E_RNA) where: Base-Base interactions energy: -140.239 where: short stacking energy: -63.823 Base-Backbone interact. energy: 0.195 local terms energy: -70.819653 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -198.421049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.421049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.421049 (E_RNA) where: Base-Base interactions energy: -120.223 where: short stacking energy: -59.083 Base-Backbone interact. energy: -0.007 local terms energy: -78.191021 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -147.654322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.654322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.654322 (E_RNA) where: Base-Base interactions energy: -88.588 where: short stacking energy: -45.285 Base-Backbone interact. energy: -0.116 local terms energy: -58.950908 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -8.549 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -8.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -176.208266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.208266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.208266 (E_RNA) where: Base-Base interactions energy: -106.867 where: short stacking energy: -48.407 Base-Backbone interact. energy: -0.114 local terms energy: -69.227144 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -98.373254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.373254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.373254 (E_RNA) where: Base-Base interactions energy: -54.941 where: short stacking energy: -27.930 Base-Backbone interact. energy: -0.248 local terms energy: -43.184351 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -9.191 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -0.842 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: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -90.265305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.265305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.265305 (E_RNA) where: Base-Base interactions energy: -38.843 where: short stacking energy: -30.167 Base-Backbone interact. energy: 0.456 local terms energy: -51.877803 where: bonds (distance) C4'-P energy: -11.344 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -81.708571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.708571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.708571 (E_RNA) where: Base-Base interactions energy: -19.567 where: short stacking energy: -19.567 Base-Backbone interact. energy: 0.960 local terms energy: -63.101495 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -2.643 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: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -230.203865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.203865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.203865 (E_RNA) where: Base-Base interactions energy: -149.732 where: short stacking energy: -74.171 Base-Backbone interact. energy: -0.491 local terms energy: -79.981195 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -232.896992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.896992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.896992 (E_RNA) where: Base-Base interactions energy: -152.960 where: short stacking energy: -63.246 Base-Backbone interact. energy: -0.096 local terms energy: -79.841070 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -18.358 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: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -214.778584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.778584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.778584 (E_RNA) where: Base-Base interactions energy: -144.626 where: short stacking energy: -57.895 Base-Backbone interact. energy: -0.310 local terms energy: -69.843062 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -12.099 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -17.388 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: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -188.807031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.807031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.807031 (E_RNA) where: Base-Base interactions energy: -122.705 where: short stacking energy: -59.042 Base-Backbone interact. energy: 0.306 local terms energy: -66.408112 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -188.255808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.255808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.255808 (E_RNA) where: Base-Base interactions energy: -119.966 where: short stacking energy: -54.905 Base-Backbone interact. energy: -0.055 local terms energy: -68.234434 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -16.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -141.206835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.206835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.206835 (E_RNA) where: Base-Base interactions energy: -88.463 where: short stacking energy: -45.150 Base-Backbone interact. energy: -0.181 local terms energy: -52.562969 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -10.741 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -158.332919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.332919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.332919 (E_RNA) where: Base-Base interactions energy: -103.338 where: short stacking energy: -45.036 Base-Backbone interact. energy: 0.710 local terms energy: -55.704758 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -6.934 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -99.229287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.229287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.229287 (E_RNA) where: Base-Base interactions energy: -52.533 where: short stacking energy: -21.830 Base-Backbone interact. energy: -1.447 local terms energy: -45.248847 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -10.252 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: 2.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -86.057712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.057712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.057712 (E_RNA) where: Base-Base interactions energy: -34.813 where: short stacking energy: -34.718 Base-Backbone interact. energy: -0.132 local terms energy: -51.112257 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -0.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -91.635716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.635716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.635716 (E_RNA) where: Base-Base interactions energy: -43.633 where: short stacking energy: -33.414 Base-Backbone interact. energy: -0.574 local terms energy: -47.428551 where: bonds (distance) C4'-P energy: -7.626 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -227.636853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.636853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.636853 (E_RNA) where: Base-Base interactions energy: -147.284 where: short stacking energy: -71.237 Base-Backbone interact. energy: -0.092 local terms energy: -80.260626 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -20.384 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: 283 Temperature: 0.950000 Total energy: -207.074486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.074486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.074486 (E_RNA) where: Base-Base interactions energy: -125.097 where: short stacking energy: -64.413 Base-Backbone interact. energy: -0.004 local terms energy: -81.973792 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -233.426245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.426245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.426245 (E_RNA) where: Base-Base interactions energy: -158.756 where: short stacking energy: -54.582 Base-Backbone interact. energy: -0.338 local terms energy: -74.331926 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -16.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -187.498405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.498405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.498405 (E_RNA) where: Base-Base interactions energy: -119.332 where: short stacking energy: -52.557 Base-Backbone interact. energy: -1.285 local terms energy: -66.881217 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -14.794 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: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -192.168632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.168632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.168632 (E_RNA) where: Base-Base interactions energy: -121.853 where: short stacking energy: -49.550 Base-Backbone interact. energy: -0.854 local terms energy: -69.461723 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -12.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -176.307984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.307984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.307984 (E_RNA) where: Base-Base interactions energy: -118.127 where: short stacking energy: -63.026 Base-Backbone interact. energy: -0.320 local terms energy: -57.860836 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -12.144 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -3.813 tors. eta vs tors. theta energy: -15.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -129.884258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.884258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.884258 (E_RNA) where: Base-Base interactions energy: -69.456 where: short stacking energy: -42.848 Base-Backbone interact. energy: 0.833 local terms energy: -61.261131 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -12.121 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -98.627314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.627314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.627314 (E_RNA) where: Base-Base interactions energy: -44.605 where: short stacking energy: -33.493 Base-Backbone interact. energy: -0.433 local terms energy: -53.589486 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -4.716 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: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -80.160874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.160874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.160874 (E_RNA) where: Base-Base interactions energy: -37.729 where: short stacking energy: -33.016 Base-Backbone interact. energy: -0.147 local terms energy: -42.284319 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -10.289 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: 0.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -91.165646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.165646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.165646 (E_RNA) where: Base-Base interactions energy: -45.094 where: short stacking energy: -26.350 Base-Backbone interact. energy: 0.958 local terms energy: -47.029931 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -2.343 tors. eta vs tors. theta energy: 1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -215.431509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.431509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.431509 (E_RNA) where: Base-Base interactions energy: -138.468 where: short stacking energy: -67.902 Base-Backbone interact. energy: -0.000 local terms energy: -76.962888 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -20.335 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: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -210.455415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.455415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.455415 (E_RNA) where: Base-Base interactions energy: -136.896 where: short stacking energy: -60.046 Base-Backbone interact. energy: -0.010 local terms energy: -73.549532 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -227.650430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.650430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.650430 (E_RNA) where: Base-Base interactions energy: -146.151 where: short stacking energy: -52.439 Base-Backbone interact. energy: -0.986 local terms energy: -80.513464 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -18.894 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: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -185.090002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.090002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.090002 (E_RNA) where: Base-Base interactions energy: -115.725 where: short stacking energy: -57.158 Base-Backbone interact. energy: 0.391 local terms energy: -69.756149 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -12.271 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: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -184.948841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.948841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.948841 (E_RNA) where: Base-Base interactions energy: -113.275 where: short stacking energy: -55.179 Base-Backbone interact. energy: -0.006 local terms energy: -71.668497 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -15.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -188.166889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.166889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.166889 (E_RNA) where: Base-Base interactions energy: -128.625 where: short stacking energy: -55.757 Base-Backbone interact. energy: -0.166 local terms energy: -59.376755 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -9.951 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -141.598883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.598883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.598883 (E_RNA) where: Base-Base interactions energy: -80.298 where: short stacking energy: -38.775 Base-Backbone interact. energy: -0.046 local terms energy: -61.255418 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -10.030 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -11.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -84.992247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.992247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.992247 (E_RNA) where: Base-Base interactions energy: -35.724 where: short stacking energy: -35.724 Base-Backbone interact. energy: -0.752 local terms energy: -48.516333 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -1.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -89.621778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.621778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.621778 (E_RNA) where: Base-Base interactions energy: -45.999 where: short stacking energy: -37.668 Base-Backbone interact. energy: -0.091 local terms energy: -43.532418 where: bonds (distance) C4'-P energy: -3.470 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -10.447 flat angles P-C4'-P energy: -1.850 tors. eta vs tors. theta energy: -10.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -77.564529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.564529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.564529 (E_RNA) where: Base-Base interactions energy: -26.929 where: short stacking energy: -26.929 Base-Backbone interact. energy: -0.042 local terms energy: -50.593056 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -2.962 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: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -219.687205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.687205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.687205 (E_RNA) where: Base-Base interactions energy: -141.096 where: short stacking energy: -66.335 Base-Backbone interact. energy: -0.101 local terms energy: -78.490482 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -22.686 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: 285 Temperature: 0.950000 Total energy: -234.150951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.150951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.150951 (E_RNA) where: Base-Base interactions energy: -160.608 where: short stacking energy: -64.285 Base-Backbone interact. energy: -0.191 local terms energy: -73.351989 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -18.523 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: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -202.910827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.910827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.910827 (E_RNA) where: Base-Base interactions energy: -135.134 where: short stacking energy: -63.243 Base-Backbone interact. energy: -0.002 local terms energy: -67.774061 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -15.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -193.739974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.739974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.739974 (E_RNA) where: Base-Base interactions energy: -118.831 where: short stacking energy: -63.134 Base-Backbone interact. energy: -0.262 local terms energy: -74.646918 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -9.780 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: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -174.876522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.876522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.876522 (E_RNA) where: Base-Base interactions energy: -99.577 where: short stacking energy: -59.682 Base-Backbone interact. energy: -0.012 local terms energy: -75.287269 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -17.665 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: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -190.195820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.195820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.195820 (E_RNA) where: Base-Base interactions energy: -117.995 where: short stacking energy: -52.136 Base-Backbone interact. energy: -0.362 local terms energy: -71.838578 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -188.974756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.974756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.974756 (E_RNA) where: Base-Base interactions energy: -117.254 where: short stacking energy: -60.952 Base-Backbone interact. energy: -0.160 local terms energy: -71.561004 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -4.619 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -89.585145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.585145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.585145 (E_RNA) where: Base-Base interactions energy: -33.863 where: short stacking energy: -20.867 Base-Backbone interact. energy: -0.112 local terms energy: -55.609933 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -9.980 flat angles P-C4'-P energy: -9.420 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: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -88.784824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.784824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.784824 (E_RNA) where: Base-Base interactions energy: -36.338 where: short stacking energy: -23.155 Base-Backbone interact. energy: -0.105 local terms energy: -52.341285 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -11.705 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -5.001 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: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -103.398759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.398759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.398759 (E_RNA) where: Base-Base interactions energy: -61.285 where: short stacking energy: -32.987 Base-Backbone interact. energy: 1.245 local terms energy: -43.358967 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -6.641 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: 0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -234.780077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.780077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.780077 (E_RNA) where: Base-Base interactions energy: -159.106 where: short stacking energy: -65.969 Base-Backbone interact. energy: -1.263 local terms energy: -74.411156 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -18.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -221.163047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.163047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.163047 (E_RNA) where: Base-Base interactions energy: -143.821 where: short stacking energy: -69.652 Base-Backbone interact. energy: -0.087 local terms energy: -77.255815 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -20.918 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: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -199.089128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.089128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.089128 (E_RNA) where: Base-Base interactions energy: -120.533 where: short stacking energy: -59.406 Base-Backbone interact. energy: -0.509 local terms energy: -78.047392 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -19.716 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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -199.615577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.615577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.615577 (E_RNA) where: Base-Base interactions energy: -132.998 where: short stacking energy: -63.040 Base-Backbone interact. energy: -0.012 local terms energy: -66.605530 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -182.471016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.471016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.471016 (E_RNA) where: Base-Base interactions energy: -117.554 where: short stacking energy: -55.987 Base-Backbone interact. energy: -0.006 local terms energy: -64.910570 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -12.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -157.151569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.151569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.151569 (E_RNA) where: Base-Base interactions energy: -101.419 where: short stacking energy: -51.477 Base-Backbone interact. energy: -0.033 local terms energy: -55.699838 where: bonds (distance) C4'-P energy: -9.427 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -9.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -162.062073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.062073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.062073 (E_RNA) where: Base-Base interactions energy: -103.966 where: short stacking energy: -49.039 Base-Backbone interact. energy: -0.120 local terms energy: -57.976373 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -10.974 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: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -94.111387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.111387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.111387 (E_RNA) where: Base-Base interactions energy: -34.596 where: short stacking energy: -32.036 Base-Backbone interact. energy: -0.193 local terms energy: -59.322187 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -5.765 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: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -101.876371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.876371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.876371 (E_RNA) where: Base-Base interactions energy: -48.467 where: short stacking energy: -26.583 Base-Backbone interact. energy: -0.183 local terms energy: -53.226264 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: 1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -77.061098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.061098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.061098 (E_RNA) where: Base-Base interactions energy: -31.662 where: short stacking energy: -9.480 Base-Backbone interact. energy: -0.318 local terms energy: -45.081803 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -5.874 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: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -243.684317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.684317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.684317 (E_RNA) where: Base-Base interactions energy: -164.363 where: short stacking energy: -60.664 Base-Backbone interact. energy: -1.407 local terms energy: -77.913678 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -210.643912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.643912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.643912 (E_RNA) where: Base-Base interactions energy: -124.667 where: short stacking energy: -70.734 Base-Backbone interact. energy: -0.047 local terms energy: -85.929127 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -231.761459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.761459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.761459 (E_RNA) where: Base-Base interactions energy: -152.061 where: short stacking energy: -58.606 Base-Backbone interact. energy: -0.464 local terms energy: -79.236237 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -20.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -189.679512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.679512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.679512 (E_RNA) where: Base-Base interactions energy: -119.369 where: short stacking energy: -52.722 Base-Backbone interact. energy: -0.635 local terms energy: -69.675029 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -11.245 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -193.578225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.578225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.578225 (E_RNA) where: Base-Base interactions energy: -120.760 where: short stacking energy: -61.651 Base-Backbone interact. energy: -0.001 local terms energy: -72.816887 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -15.802 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: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -170.394771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.394771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.394771 (E_RNA) where: Base-Base interactions energy: -100.766 where: short stacking energy: -46.504 Base-Backbone interact. energy: -0.588 local terms energy: -69.040791 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -10.613 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: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -153.569631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.569631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.569631 (E_RNA) where: Base-Base interactions energy: -91.864 where: short stacking energy: -52.064 Base-Backbone interact. energy: -0.118 local terms energy: -61.587062 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -11.095 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: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -102.003845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.003845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.003845 (E_RNA) where: Base-Base interactions energy: -49.644 where: short stacking energy: -33.052 Base-Backbone interact. energy: -0.403 local terms energy: -51.956113 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -11.635 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -1.207 tors. eta vs tors. theta energy: -8.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -88.023740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.023740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.023740 (E_RNA) where: Base-Base interactions energy: -30.921 where: short stacking energy: -30.038 Base-Backbone interact. energy: -0.118 local terms energy: -56.984826 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -9.022 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -3.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -78.047287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.047287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.047287 (E_RNA) where: Base-Base interactions energy: -30.629 where: short stacking energy: -30.262 Base-Backbone interact. energy: -0.199 local terms energy: -47.218695 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -11.190 flat angles C4'-P-C4' energy: -11.016 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -3.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -231.330359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.330359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.330359 (E_RNA) where: Base-Base interactions energy: -163.264 where: short stacking energy: -53.343 Base-Backbone interact. energy: -0.257 local terms energy: -67.809332 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -212.144722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.144722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.144722 (E_RNA) where: Base-Base interactions energy: -134.769 where: short stacking energy: -72.398 Base-Backbone interact. energy: -0.000 local terms energy: -77.375726 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -227.888189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.888189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.888189 (E_RNA) where: Base-Base interactions energy: -152.537 where: short stacking energy: -63.697 Base-Backbone interact. energy: -0.077 local terms energy: -75.274680 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -196.169174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.169174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.169174 (E_RNA) where: Base-Base interactions energy: -127.239 where: short stacking energy: -55.549 Base-Backbone interact. energy: 2.588 local terms energy: -71.518770 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -188.317887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.317887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.317887 (E_RNA) where: Base-Base interactions energy: -111.169 where: short stacking energy: -52.633 Base-Backbone interact. energy: -0.055 local terms energy: -77.094124 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -17.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -143.472490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.472490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.472490 (E_RNA) where: Base-Base interactions energy: -87.567 where: short stacking energy: -41.414 Base-Backbone interact. energy: -0.281 local terms energy: -55.624720 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -8.509 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -9.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -152.779202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.779202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.779202 (E_RNA) where: Base-Base interactions energy: -98.836 where: short stacking energy: -48.300 Base-Backbone interact. energy: -0.960 local terms energy: -52.983683 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -86.545257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.545257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.545257 (E_RNA) where: Base-Base interactions energy: -43.676 where: short stacking energy: -34.210 Base-Backbone interact. energy: -0.305 local terms energy: -42.564834 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -10.555 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: 2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -85.422362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.422362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.422362 (E_RNA) where: Base-Base interactions energy: -28.739 where: short stacking energy: -26.882 Base-Backbone interact. energy: 3.540 local terms energy: -60.223232 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -3.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -82.429602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.429602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.429602 (E_RNA) where: Base-Base interactions energy: -30.097 where: short stacking energy: -30.097 Base-Backbone interact. energy: -0.006 local terms energy: -52.326352 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -4.923 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -232.938329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.938329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.938329 (E_RNA) where: Base-Base interactions energy: -153.616 where: short stacking energy: -62.411 Base-Backbone interact. energy: -0.264 local terms energy: -79.057877 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -240.837038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.837038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.837038 (E_RNA) where: Base-Base interactions energy: -170.948 where: short stacking energy: -65.216 Base-Backbone interact. energy: -0.069 local terms energy: -69.820339 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -222.062545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.062545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.062545 (E_RNA) where: Base-Base interactions energy: -143.704 where: short stacking energy: -68.344 Base-Backbone interact. energy: -0.060 local terms energy: -78.298768 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -19.310 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: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -192.058868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.058868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.058868 (E_RNA) where: Base-Base interactions energy: -121.927 where: short stacking energy: -55.576 Base-Backbone interact. energy: -0.001 local terms energy: -70.130643 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -188.833518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.833518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.833518 (E_RNA) where: Base-Base interactions energy: -123.548 where: short stacking energy: -64.569 Base-Backbone interact. energy: 2.255 local terms energy: -67.540037 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -14.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -183.522913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.522913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.522913 (E_RNA) where: Base-Base interactions energy: -115.164 where: short stacking energy: -51.506 Base-Backbone interact. energy: -1.590 local terms energy: -66.769395 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -135.865456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.865456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.865456 (E_RNA) where: Base-Base interactions energy: -74.283 where: short stacking energy: -44.279 Base-Backbone interact. energy: -0.340 local terms energy: -61.241896 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -10.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -92.192821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.192821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.192821 (E_RNA) where: Base-Base interactions energy: -40.443 where: short stacking energy: -31.839 Base-Backbone interact. energy: -0.057 local terms energy: -51.693064 where: bonds (distance) C4'-P energy: -10.096 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -3.366 tors. eta vs tors. theta energy: -5.496 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: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -109.316018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.316018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.316018 (E_RNA) where: Base-Base interactions energy: -52.287 where: short stacking energy: -34.107 Base-Backbone interact. energy: -0.564 local terms energy: -56.464565 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -4.315 tors. eta vs tors. theta energy: -7.585 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: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -84.256238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.256238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.256238 (E_RNA) where: Base-Base interactions energy: -36.253 where: short stacking energy: -16.493 Base-Backbone interact. energy: -1.544 local terms energy: -46.458840 where: bonds (distance) C4'-P energy: -10.258 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -223.325689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.325689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.325689 (E_RNA) where: Base-Base interactions energy: -148.850 where: short stacking energy: -62.726 Base-Backbone interact. energy: 0.509 local terms energy: -74.984902 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -15.486 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: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -225.396312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.396312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.396312 (E_RNA) where: Base-Base interactions energy: -151.048 where: short stacking energy: -63.154 Base-Backbone interact. energy: 0.527 local terms energy: -74.874503 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -11.100 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: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -211.078450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.078450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.078450 (E_RNA) where: Base-Base interactions energy: -135.420 where: short stacking energy: -64.735 Base-Backbone interact. energy: 0.372 local terms energy: -76.029636 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -198.366241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.366241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.366241 (E_RNA) where: Base-Base interactions energy: -127.138 where: short stacking energy: -61.808 Base-Backbone interact. energy: -0.056 local terms energy: -71.172549 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -15.140 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: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -193.578481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.578481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.578481 (E_RNA) where: Base-Base interactions energy: -118.601 where: short stacking energy: -62.025 Base-Backbone interact. energy: -0.023 local terms energy: -74.955144 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -10.612 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -21.751 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: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -183.017550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.017550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.017550 (E_RNA) where: Base-Base interactions energy: -109.908 where: short stacking energy: -54.213 Base-Backbone interact. energy: -0.169 local terms energy: -72.940016 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -14.606 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: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -126.319522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.319522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.319522 (E_RNA) where: Base-Base interactions energy: -66.228 where: short stacking energy: -27.740 Base-Backbone interact. energy: -0.825 local terms energy: -59.266519 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -10.384 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -4.004 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: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -93.540058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.540058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.540058 (E_RNA) where: Base-Base interactions energy: -43.060 where: short stacking energy: -25.942 Base-Backbone interact. energy: -0.475 local terms energy: -50.005461 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: 2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -90.204057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.204057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.204057 (E_RNA) where: Base-Base interactions energy: -52.755 where: short stacking energy: -28.907 Base-Backbone interact. energy: 0.773 local terms energy: -38.221088 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: 2.645 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: 290 Temperature: 1.350000 Total energy: -84.220528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.220528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.220528 (E_RNA) where: Base-Base interactions energy: -32.603 where: short stacking energy: -28.130 Base-Backbone interact. energy: -0.144 local terms energy: -51.473796 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: -1.125 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: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -227.049068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.049068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.049068 (E_RNA) where: Base-Base interactions energy: -149.636 where: short stacking energy: -69.266 Base-Backbone interact. energy: -0.026 local terms energy: -77.386637 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -17.264 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: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -227.063361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.063361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.063361 (E_RNA) where: Base-Base interactions energy: -148.655 where: short stacking energy: -65.783 Base-Backbone interact. energy: 0.697 local terms energy: -79.104890 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -19.157 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: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -202.882955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.882955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.882955 (E_RNA) where: Base-Base interactions energy: -130.778 where: short stacking energy: -70.264 Base-Backbone interact. energy: -0.007 local terms energy: -72.098058 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -191.789108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.789108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.789108 (E_RNA) where: Base-Base interactions energy: -128.543 where: short stacking energy: -59.092 Base-Backbone interact. energy: -0.011 local terms energy: -63.235632 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -14.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -187.242272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.242272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.242272 (E_RNA) where: Base-Base interactions energy: -120.808 where: short stacking energy: -51.237 Base-Backbone interact. energy: -0.211 local terms energy: -66.222423 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -10.223 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -178.627602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.627602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.627602 (E_RNA) where: Base-Base interactions energy: -115.740 where: short stacking energy: -50.573 Base-Backbone interact. energy: -0.021 local terms energy: -62.866598 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -112.524707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.524707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.524707 (E_RNA) where: Base-Base interactions energy: -69.200 where: short stacking energy: -30.586 Base-Backbone interact. energy: -0.458 local terms energy: -42.866936 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -7.364 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: 1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -95.983767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.983767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.983767 (E_RNA) where: Base-Base interactions energy: -32.947 where: short stacking energy: -24.072 Base-Backbone interact. energy: -0.020 local terms energy: -63.017518 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: -9.176 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: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -89.419771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.419771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.419771 (E_RNA) where: Base-Base interactions energy: -35.235 where: short stacking energy: -35.235 Base-Backbone interact. energy: -0.075 local terms energy: -54.109581 where: bonds (distance) C4'-P energy: -10.305 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -3.794 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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -83.128445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.128445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.128445 (E_RNA) where: Base-Base interactions energy: -33.311 where: short stacking energy: -33.311 Base-Backbone interact. energy: -0.078 local terms energy: -49.739863 where: bonds (distance) C4'-P energy: -9.796 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -226.186421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.186421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.186421 (E_RNA) where: Base-Base interactions energy: -154.038 where: short stacking energy: -61.059 Base-Backbone interact. energy: 0.418 local terms energy: -72.566297 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -15.984 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: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -221.208240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.208240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.208240 (E_RNA) where: Base-Base interactions energy: -147.795 where: short stacking energy: -62.865 Base-Backbone interact. energy: -0.140 local terms energy: -73.273042 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -202.562101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.562101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.562101 (E_RNA) where: Base-Base interactions energy: -132.924 where: short stacking energy: -61.943 Base-Backbone interact. energy: -0.043 local terms energy: -69.594860 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -13.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -191.550360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.550360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.550360 (E_RNA) where: Base-Base interactions energy: -113.966 where: short stacking energy: -61.142 Base-Backbone interact. energy: -0.102 local terms energy: -77.482434 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -16.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -196.907410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.907410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.907410 (E_RNA) where: Base-Base interactions energy: -119.222 where: short stacking energy: -59.630 Base-Backbone interact. energy: -0.000 local terms energy: -77.685079 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -190.304428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.304428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.304428 (E_RNA) where: Base-Base interactions energy: -119.871 where: short stacking energy: -62.369 Base-Backbone interact. energy: -0.106 local terms energy: -70.327132 where: bonds (distance) C4'-P energy: -10.436 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -15.630 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: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -102.937335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.937335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.937335 (E_RNA) where: Base-Base interactions energy: -46.230 where: short stacking energy: -31.467 Base-Backbone interact. energy: -0.091 local terms energy: -56.616198 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: -7.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -98.745243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.745243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.745243 (E_RNA) where: Base-Base interactions energy: -38.363 where: short stacking energy: -38.363 Base-Backbone interact. energy: -0.059 local terms energy: -60.322946 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -83.029983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.029983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.029983 (E_RNA) where: Base-Base interactions energy: -31.734 where: short stacking energy: -31.734 Base-Backbone interact. energy: -0.058 local terms energy: -51.238101 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -3.839 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -81.618470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.618470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.618470 (E_RNA) where: Base-Base interactions energy: -29.467 where: short stacking energy: -29.467 Base-Backbone interact. energy: -0.235 local terms energy: -51.916385 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -10.451 flat angles P-C4'-P energy: -4.561 tors. eta vs tors. theta energy: -8.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -231.560385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.560385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.560385 (E_RNA) where: Base-Base interactions energy: -149.865 where: short stacking energy: -70.035 Base-Backbone interact. energy: -0.112 local terms energy: -81.583705 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -20.298 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: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -205.896012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.896012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.896012 (E_RNA) where: Base-Base interactions energy: -128.825 where: short stacking energy: -58.957 Base-Backbone interact. energy: -0.356 local terms energy: -76.715644 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -15.599 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: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -221.176523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.176523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.176523 (E_RNA) where: Base-Base interactions energy: -144.751 where: short stacking energy: -62.227 Base-Backbone interact. energy: -0.136 local terms energy: -76.289066 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -191.978465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.978465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.978465 (E_RNA) where: Base-Base interactions energy: -121.416 where: short stacking energy: -53.057 Base-Backbone interact. energy: -0.005 local terms energy: -70.556672 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -194.402226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.402226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.402226 (E_RNA) where: Base-Base interactions energy: -126.429 where: short stacking energy: -52.992 Base-Backbone interact. energy: -0.015 local terms energy: -67.958201 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -13.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -183.333149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.333149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.333149 (E_RNA) where: Base-Base interactions energy: -111.668 where: short stacking energy: -52.347 Base-Backbone interact. energy: -0.088 local terms energy: -71.576888 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -16.027 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: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -105.119219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.119219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.119219 (E_RNA) where: Base-Base interactions energy: -51.334 where: short stacking energy: -29.515 Base-Backbone interact. energy: 0.947 local terms energy: -54.732217 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -9.003 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -90.409974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.409974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.409974 (E_RNA) where: Base-Base interactions energy: -32.321 where: short stacking energy: -30.534 Base-Backbone interact. energy: -0.151 local terms energy: -57.937550 where: bonds (distance) C4'-P energy: -10.833 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -8.362 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: 293 Temperature: 1.300000 Total energy: -106.657738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.657738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.657738 (E_RNA) where: Base-Base interactions energy: -43.722 where: short stacking energy: -38.572 Base-Backbone interact. energy: -0.264 local terms energy: -62.671814 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -9.497 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -13.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -85.334254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.334254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.334254 (E_RNA) where: Base-Base interactions energy: -29.902 where: short stacking energy: -19.840 Base-Backbone interact. energy: -0.566 local terms energy: -54.866348 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -228.694473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.694473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.694473 (E_RNA) where: Base-Base interactions energy: -143.656 where: short stacking energy: -67.160 Base-Backbone interact. energy: -0.096 local terms energy: -84.941809 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -21.695 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: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -205.831907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.831907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.831907 (E_RNA) where: Base-Base interactions energy: -135.449 where: short stacking energy: -60.061 Base-Backbone interact. energy: 0.114 local terms energy: -70.497039 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -225.514949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.514949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.514949 (E_RNA) where: Base-Base interactions energy: -146.955 where: short stacking energy: -64.303 Base-Backbone interact. energy: -0.989 local terms energy: -77.571143 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -191.212374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.212374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.212374 (E_RNA) where: Base-Base interactions energy: -119.609 where: short stacking energy: -55.558 Base-Backbone interact. energy: -0.573 local terms energy: -71.030263 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -13.952 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: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -189.530583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.530583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.530583 (E_RNA) where: Base-Base interactions energy: -117.237 where: short stacking energy: -61.318 Base-Backbone interact. energy: 0.033 local terms energy: -72.326644 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -184.397245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.397245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.397245 (E_RNA) where: Base-Base interactions energy: -120.217 where: short stacking energy: -62.009 Base-Backbone interact. energy: -0.001 local terms energy: -64.179578 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -4.234 tors. eta vs tors. theta energy: -18.500 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: 294 Temperature: 1.200000 Total energy: -105.964436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.964436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.964436 (E_RNA) where: Base-Base interactions energy: -42.873 where: short stacking energy: -33.430 Base-Backbone interact. energy: -0.265 local terms energy: -62.826836 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -7.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -95.913837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.913837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.913837 (E_RNA) where: Base-Base interactions energy: -41.615 where: short stacking energy: -29.780 Base-Backbone interact. energy: -0.181 local terms energy: -54.117988 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -81.227762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.227762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.227762 (E_RNA) where: Base-Base interactions energy: -23.442 where: short stacking energy: -21.647 Base-Backbone interact. energy: -1.425 local terms energy: -56.360712 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -10.498 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -2.200 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: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -83.968936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.968936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.968936 (E_RNA) where: Base-Base interactions energy: -33.260 where: short stacking energy: -27.844 Base-Backbone interact. energy: -1.064 local terms energy: -49.645541 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: 2.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -223.743996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.743996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.743996 (E_RNA) where: Base-Base interactions energy: -147.074 where: short stacking energy: -75.546 Base-Backbone interact. energy: -0.019 local terms energy: -76.651014 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -18.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -231.990069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.990069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.990069 (E_RNA) where: Base-Base interactions energy: -159.373 where: short stacking energy: -62.495 Base-Backbone interact. energy: -0.200 local terms energy: -72.416327 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -18.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -200.803486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.803486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.803486 (E_RNA) where: Base-Base interactions energy: -132.849 where: short stacking energy: -62.602 Base-Backbone interact. energy: -0.083 local terms energy: -67.870919 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -197.416546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.416546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.416546 (E_RNA) where: Base-Base interactions energy: -124.545 where: short stacking energy: -71.857 Base-Backbone interact. energy: -0.001 local terms energy: -72.870701 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -18.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -180.299822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.299822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.299822 (E_RNA) where: Base-Base interactions energy: -110.341 where: short stacking energy: -57.599 Base-Backbone interact. energy: 0.195 local terms energy: -70.154083 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -12.215 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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -182.909926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.909926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.909926 (E_RNA) where: Base-Base interactions energy: -116.012 where: short stacking energy: -61.743 Base-Backbone interact. energy: -0.034 local terms energy: -66.863734 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -84.242130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.242130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.242130 (E_RNA) where: Base-Base interactions energy: -36.063 where: short stacking energy: -28.888 Base-Backbone interact. energy: -0.232 local terms energy: -47.947754 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -4.348 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: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -86.090294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.090294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.090294 (E_RNA) where: Base-Base interactions energy: -27.351 where: short stacking energy: -26.583 Base-Backbone interact. energy: -0.095 local terms energy: -58.644219 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -5.151 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -82.406562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.406562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.406562 (E_RNA) where: Base-Base interactions energy: -26.775 where: short stacking energy: -26.775 Base-Backbone interact. energy: -0.253 local terms energy: -55.378596 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -98.563553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.563553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.563553 (E_RNA) where: Base-Base interactions energy: -46.347 where: short stacking energy: -30.198 Base-Backbone interact. energy: 1.764 local terms energy: -53.980631 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -3.747 tors. eta vs tors. theta energy: -6.311 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: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -234.149877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.149877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.149877 (E_RNA) where: Base-Base interactions energy: -160.639 where: short stacking energy: -56.649 Base-Backbone interact. energy: -0.564 local terms energy: -72.946692 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -220.238050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.238050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.238050 (E_RNA) where: Base-Base interactions energy: -140.072 where: short stacking energy: -77.319 Base-Backbone interact. energy: -0.015 local terms energy: -80.151762 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -202.588583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.588583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.588583 (E_RNA) where: Base-Base interactions energy: -126.662 where: short stacking energy: -66.235 Base-Backbone interact. energy: -0.005 local terms energy: -75.921262 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -16.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -192.144107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.144107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.144107 (E_RNA) where: Base-Base interactions energy: -123.044 where: short stacking energy: -55.815 Base-Backbone interact. energy: 1.586 local terms energy: -70.685651 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -15.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -187.606469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.606469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.606469 (E_RNA) where: Base-Base interactions energy: -121.615 where: short stacking energy: -52.451 Base-Backbone interact. energy: -0.090 local terms energy: -65.901801 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -12.270 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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -177.623140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.623140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.623140 (E_RNA) where: Base-Base interactions energy: -122.145 where: short stacking energy: -55.980 Base-Backbone interact. energy: 0.800 local terms energy: -56.277672 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -6.414 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: -13.274 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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -101.041196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.041196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.041196 (E_RNA) where: Base-Base interactions energy: -46.225 where: short stacking energy: -47.025 Base-Backbone interact. energy: -0.148 local terms energy: -54.667848 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -10.519 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -5.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -85.913081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.913081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.913081 (E_RNA) where: Base-Base interactions energy: -27.718 where: short stacking energy: -27.718 Base-Backbone interact. energy: -1.337 local terms energy: -56.857737 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -1.782 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: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -85.703597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.703597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.703597 (E_RNA) where: Base-Base interactions energy: -35.405 where: short stacking energy: -29.255 Base-Backbone interact. energy: -0.068 local terms energy: -50.231185 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -11.357 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -76.100597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.100597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.100597 (E_RNA) where: Base-Base interactions energy: -31.940 where: short stacking energy: -25.326 Base-Backbone interact. energy: -0.547 local terms energy: -43.613662 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -9.509 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: 1.861 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: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -236.875739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.875739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.875739 (E_RNA) where: Base-Base interactions energy: -155.907 where: short stacking energy: -63.431 Base-Backbone interact. energy: -0.172 local terms energy: -80.796930 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -18.398 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: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -208.537671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.537671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.537671 (E_RNA) where: Base-Base interactions energy: -127.967 where: short stacking energy: -65.263 Base-Backbone interact. energy: -0.025 local terms energy: -80.545331 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -20.654 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: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -210.007396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.007396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.007396 (E_RNA) where: Base-Base interactions energy: -138.183 where: short stacking energy: -78.560 Base-Backbone interact. energy: -0.020 local terms energy: -71.804626 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -11.802 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -206.840062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.840062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.840062 (E_RNA) where: Base-Base interactions energy: -126.425 where: short stacking energy: -67.115 Base-Backbone interact. energy: -0.017 local terms energy: -80.397943 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -194.419546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.419546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.419546 (E_RNA) where: Base-Base interactions energy: -123.372 where: short stacking energy: -56.278 Base-Backbone interact. energy: -0.052 local terms energy: -70.995258 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -14.668 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: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -181.061987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.061987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.061987 (E_RNA) where: Base-Base interactions energy: -116.459 where: short stacking energy: -63.761 Base-Backbone interact. energy: -0.516 local terms energy: -64.087004 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -87.335813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.335813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.335813 (E_RNA) where: Base-Base interactions energy: -31.084 where: short stacking energy: -22.739 Base-Backbone interact. energy: -0.484 local terms energy: -55.768434 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: 0.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -93.816066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.816066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.816066 (E_RNA) where: Base-Base interactions energy: -35.220 where: short stacking energy: -32.844 Base-Backbone interact. energy: -0.025 local terms energy: -58.571366 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -7.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -82.960692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.960692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.960692 (E_RNA) where: Base-Base interactions energy: -35.751 where: short stacking energy: -25.690 Base-Backbone interact. energy: -0.187 local terms energy: -47.022605 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: 2.544 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: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -89.640143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.640143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.640143 (E_RNA) where: Base-Base interactions energy: -35.665 where: short stacking energy: -25.439 Base-Backbone interact. energy: -0.388 local terms energy: -53.586810 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -2.830 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -214.183994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.183994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.183994 (E_RNA) where: Base-Base interactions energy: -135.766 where: short stacking energy: -67.237 Base-Backbone interact. energy: -0.010 local terms energy: -78.408031 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -19.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -239.850168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.850168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.850168 (E_RNA) where: Base-Base interactions energy: -162.316 where: short stacking energy: -63.578 Base-Backbone interact. energy: -0.276 local terms energy: -77.257768 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -15.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -193.849140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.849140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.849140 (E_RNA) where: Base-Base interactions energy: -127.825 where: short stacking energy: -59.628 Base-Backbone interact. energy: -0.854 local terms energy: -65.169745 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -0.416 tors. eta vs tors. theta energy: -19.398 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -203.304982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.304982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.304982 (E_RNA) where: Base-Base interactions energy: -127.649 where: short stacking energy: -69.040 Base-Backbone interact. energy: -0.002 local terms energy: -75.654753 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -187.342382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.342382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.342382 (E_RNA) where: Base-Base interactions energy: -120.589 where: short stacking energy: -45.964 Base-Backbone interact. energy: -0.285 local terms energy: -66.468140 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -10.788 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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -170.644263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.644263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.644263 (E_RNA) where: Base-Base interactions energy: -107.372 where: short stacking energy: -53.152 Base-Backbone interact. energy: 0.832 local terms energy: -64.104271 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -9.459 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -95.842380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.842380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.842380 (E_RNA) where: Base-Base interactions energy: -35.576 where: short stacking energy: -35.488 Base-Backbone interact. energy: -0.007 local terms energy: -60.259493 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -82.792634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.792634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.792634 (E_RNA) where: Base-Base interactions energy: -24.056 where: short stacking energy: -18.507 Base-Backbone interact. energy: -0.158 local terms energy: -58.578800 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -86.346959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.346959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.346959 (E_RNA) where: Base-Base interactions energy: -26.570 where: short stacking energy: -25.658 Base-Backbone interact. energy: -0.249 local terms energy: -59.527879 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -2.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -91.721822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.721822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.721822 (E_RNA) where: Base-Base interactions energy: -42.040 where: short stacking energy: -41.923 Base-Backbone interact. energy: -0.083 local terms energy: -49.598387 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -4.223 tors. eta vs tors. theta energy: -7.223 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: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -213.912845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.912845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.912845 (E_RNA) where: Base-Base interactions energy: -135.945 where: short stacking energy: -57.261 Base-Backbone interact. energy: -0.000 local terms energy: -77.967105 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -16.898 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: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -233.822268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.822268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.822268 (E_RNA) where: Base-Base interactions energy: -159.665 where: short stacking energy: -60.299 Base-Backbone interact. energy: -0.158 local terms energy: -73.999297 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -192.795373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.795373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.795373 (E_RNA) where: Base-Base interactions energy: -127.963 where: short stacking energy: -54.520 Base-Backbone interact. energy: -0.651 local terms energy: -64.181770 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -186.123029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.123029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.123029 (E_RNA) where: Base-Base interactions energy: -121.733 where: short stacking energy: -60.293 Base-Backbone interact. energy: -0.010 local terms energy: -64.379938 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -194.093625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.093625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.093625 (E_RNA) where: Base-Base interactions energy: -116.358 where: short stacking energy: -59.728 Base-Backbone interact. energy: -0.027 local terms energy: -77.709445 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -184.796296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.796296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.796296 (E_RNA) where: Base-Base interactions energy: -116.943 where: short stacking energy: -51.382 Base-Backbone interact. energy: -0.367 local terms energy: -67.486273 where: bonds (distance) C4'-P energy: -10.399 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -112.407604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.407604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.407604 (E_RNA) where: Base-Base interactions energy: -53.458 where: short stacking energy: -27.703 Base-Backbone interact. energy: -0.185 local terms energy: -58.765130 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -4.488 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: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -101.172676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.172676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.172676 (E_RNA) where: Base-Base interactions energy: -54.595 where: short stacking energy: -30.155 Base-Backbone interact. energy: 2.861 local terms energy: -49.437969 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: 1.466 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: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -87.361289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.361289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.361289 (E_RNA) where: Base-Base interactions energy: -36.198 where: short stacking energy: -27.389 Base-Backbone interact. energy: -1.029 local terms energy: -50.134484 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -10.169 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -85.256870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.256870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.256870 (E_RNA) where: Base-Base interactions energy: -33.315 where: short stacking energy: -17.459 Base-Backbone interact. energy: -0.173 local terms energy: -51.769285 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -0.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -244.638521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.638521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.638521 (E_RNA) where: Base-Base interactions energy: -160.029 where: short stacking energy: -65.643 Base-Backbone interact. energy: -0.347 local terms energy: -84.262445 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -20.184 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: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -203.267046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.267046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.267046 (E_RNA) where: Base-Base interactions energy: -123.503 where: short stacking energy: -65.432 Base-Backbone interact. energy: 0.236 local terms energy: -80.000544 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -12.970 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: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -190.866595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.866595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.866595 (E_RNA) where: Base-Base interactions energy: -120.289 where: short stacking energy: -53.403 Base-Backbone interact. energy: -0.083 local terms energy: -70.495045 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -185.619780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.619780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.619780 (E_RNA) where: Base-Base interactions energy: -120.103 where: short stacking energy: -47.154 Base-Backbone interact. energy: -0.563 local terms energy: -64.953647 where: bonds (distance) C4'-P energy: -10.378 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -13.018 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: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -188.804699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.804699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.804699 (E_RNA) where: Base-Base interactions energy: -122.299 where: short stacking energy: -55.722 Base-Backbone interact. energy: -0.867 local terms energy: -65.639341 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -15.691 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: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -194.378704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.378704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.378704 (E_RNA) where: Base-Base interactions energy: -118.190 where: short stacking energy: -55.632 Base-Backbone interact. energy: -0.391 local terms energy: -75.797161 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -103.766204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.766204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.766204 (E_RNA) where: Base-Base interactions energy: -49.444 where: short stacking energy: -33.705 Base-Backbone interact. energy: -0.056 local terms energy: -54.266752 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -4.049 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: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -81.592878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.592878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.592878 (E_RNA) where: Base-Base interactions energy: -28.645 where: short stacking energy: -28.645 Base-Backbone interact. energy: 0.571 local terms energy: -53.518490 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -86.993172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.993172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.993172 (E_RNA) where: Base-Base interactions energy: -38.530 where: short stacking energy: -39.100 Base-Backbone interact. energy: -0.263 local terms energy: -48.200051 where: bonds (distance) C4'-P energy: -9.370 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -5.051 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: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -83.170711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.170711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.170711 (E_RNA) where: Base-Base interactions energy: -32.107 where: short stacking energy: -31.643 Base-Backbone interact. energy: -0.024 local terms energy: -51.039251 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -232.166188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.166188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.166188 (E_RNA) where: Base-Base interactions energy: -154.622 where: short stacking energy: -70.145 Base-Backbone interact. energy: -0.644 local terms energy: -76.900142 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -201.761941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.761941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.761941 (E_RNA) where: Base-Base interactions energy: -122.341 where: short stacking energy: -69.542 Base-Backbone interact. energy: 0.070 local terms energy: -79.490963 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -200.596845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.596845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.596845 (E_RNA) where: Base-Base interactions energy: -126.821 where: short stacking energy: -51.835 Base-Backbone interact. energy: -0.202 local terms energy: -73.574047 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -10.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -192.857801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.857801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.857801 (E_RNA) where: Base-Base interactions energy: -123.248 where: short stacking energy: -59.671 Base-Backbone interact. energy: -0.015 local terms energy: -69.594506 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -189.337168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.337168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.337168 (E_RNA) where: Base-Base interactions energy: -114.876 where: short stacking energy: -50.039 Base-Backbone interact. energy: -0.287 local terms energy: -74.174753 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -178.481413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.481413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.481413 (E_RNA) where: Base-Base interactions energy: -119.976 where: short stacking energy: -58.927 Base-Backbone interact. energy: -0.099 local terms energy: -58.405672 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -13.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -130.808661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.808661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.808661 (E_RNA) where: Base-Base interactions energy: -79.003 where: short stacking energy: -41.575 Base-Backbone interact. energy: -0.208 local terms energy: -51.597213 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -5.188 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: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -93.654307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.654307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.654307 (E_RNA) where: Base-Base interactions energy: -36.726 where: short stacking energy: -33.730 Base-Backbone interact. energy: -0.908 local terms energy: -56.020808 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -84.182114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.182114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.182114 (E_RNA) where: Base-Base interactions energy: -29.612 where: short stacking energy: -24.181 Base-Backbone interact. energy: -0.160 local terms energy: -54.409886 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -82.967072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.967072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.967072 (E_RNA) where: Base-Base interactions energy: -25.076 where: short stacking energy: -25.076 Base-Backbone interact. energy: 0.458 local terms energy: -58.349584 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -10.853 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -2.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -205.900488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.900488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.900488 (E_RNA) where: Base-Base interactions energy: -134.922 where: short stacking energy: -72.868 Base-Backbone interact. energy: -0.001 local terms energy: -70.977665 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -11.221 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -4.219 tors. eta vs tors. theta energy: -22.086 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: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -215.129726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.129726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.129726 (E_RNA) where: Base-Base interactions energy: -141.623 where: short stacking energy: -57.066 Base-Backbone interact. energy: -0.248 local terms energy: -73.259262 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -15.144 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: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -191.235325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.235325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.235325 (E_RNA) where: Base-Base interactions energy: -121.497 where: short stacking energy: -54.124 Base-Backbone interact. energy: -0.127 local terms energy: -69.611276 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -187.416687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.416687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.416687 (E_RNA) where: Base-Base interactions energy: -119.915 where: short stacking energy: -55.498 Base-Backbone interact. energy: -0.892 local terms energy: -66.609160 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -187.287475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.287475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.287475 (E_RNA) where: Base-Base interactions energy: -117.637 where: short stacking energy: -60.611 Base-Backbone interact. energy: -0.000 local terms energy: -69.649991 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -14.399 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: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -180.928827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.928827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.928827 (E_RNA) where: Base-Base interactions energy: -122.366 where: short stacking energy: -54.125 Base-Backbone interact. energy: -0.013 local terms energy: -58.549712 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -10.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -143.061166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.061166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.061166 (E_RNA) where: Base-Base interactions energy: -82.121 where: short stacking energy: -45.974 Base-Backbone interact. energy: -0.082 local terms energy: -60.858246 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -97.560677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.560677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.560677 (E_RNA) where: Base-Base interactions energy: -48.080 where: short stacking energy: -33.151 Base-Backbone interact. energy: -0.640 local terms energy: -48.840800 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -11.024 flat angles P-C4'-P energy: -6.792 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -88.741269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.741269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.741269 (E_RNA) where: Base-Base interactions energy: -40.307 where: short stacking energy: -37.694 Base-Backbone interact. energy: 1.052 local terms energy: -49.485822 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -10.244 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: 0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -73.620748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.620748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.620748 (E_RNA) where: Base-Base interactions energy: -24.258 where: short stacking energy: -20.882 Base-Backbone interact. energy: -0.344 local terms energy: -49.019259 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -200.465986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.465986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.465986 (E_RNA) where: Base-Base interactions energy: -127.841 where: short stacking energy: -65.563 Base-Backbone interact. energy: 0.411 local terms energy: -73.036230 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -10.345 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -15.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -192.991034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.991034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.991034 (E_RNA) where: Base-Base interactions energy: -123.281 where: short stacking energy: -52.812 Base-Backbone interact. energy: -0.518 local terms energy: -69.192070 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -12.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -227.885271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.885271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.885271 (E_RNA) where: Base-Base interactions energy: -150.387 where: short stacking energy: -60.776 Base-Backbone interact. energy: -0.106 local terms energy: -77.392274 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -20.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -175.759946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.759946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.759946 (E_RNA) where: Base-Base interactions energy: -104.725 where: short stacking energy: -50.555 Base-Backbone interact. energy: -0.074 local terms energy: -70.961353 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -194.973955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.973955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.973955 (E_RNA) where: Base-Base interactions energy: -135.216 where: short stacking energy: -48.530 Base-Backbone interact. energy: -0.635 local terms energy: -59.122784 where: bonds (distance) C4'-P energy: -9.775 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -9.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -179.177663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.177663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.177663 (E_RNA) where: Base-Base interactions energy: -112.932 where: short stacking energy: -49.115 Base-Backbone interact. energy: -0.096 local terms energy: -66.149863 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -13.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -134.100331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.100331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.100331 (E_RNA) where: Base-Base interactions energy: -86.043 where: short stacking energy: -38.334 Base-Backbone interact. energy: -0.054 local terms energy: -48.003980 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -10.651 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -5.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -85.705258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.705258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.705258 (E_RNA) where: Base-Base interactions energy: -30.930 where: short stacking energy: -21.888 Base-Backbone interact. energy: -0.089 local terms energy: -54.686473 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: 0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -95.952732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.952732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.952732 (E_RNA) where: Base-Base interactions energy: -37.892 where: short stacking energy: -30.542 Base-Backbone interact. energy: -0.316 local terms energy: -57.744524 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -9.499 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -78.710254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.710254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.710254 (E_RNA) where: Base-Base interactions energy: -28.002 where: short stacking energy: -28.002 Base-Backbone interact. energy: -0.278 local terms energy: -50.429653 where: bonds (distance) C4'-P energy: -10.551 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -8.467 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: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -211.320011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.320011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.320011 (E_RNA) where: Base-Base interactions energy: -143.406 where: short stacking energy: -69.005 Base-Backbone interact. energy: -0.008 local terms energy: -67.905047 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -18.405 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: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -201.256836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.256836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.256836 (E_RNA) where: Base-Base interactions energy: -126.892 where: short stacking energy: -57.099 Base-Backbone interact. energy: -0.526 local terms energy: -73.838458 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -223.740259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.740259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.740259 (E_RNA) where: Base-Base interactions energy: -148.246 where: short stacking energy: -65.174 Base-Backbone interact. energy: -1.077 local terms energy: -74.417099 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -193.404793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.404793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.404793 (E_RNA) where: Base-Base interactions energy: -127.623 where: short stacking energy: -51.886 Base-Backbone interact. energy: 0.319 local terms energy: -66.101033 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -183.540875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.540875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.540875 (E_RNA) where: Base-Base interactions energy: -114.083 where: short stacking energy: -54.896 Base-Backbone interact. energy: 0.038 local terms energy: -69.496198 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -179.094618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.094618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.094618 (E_RNA) where: Base-Base interactions energy: -118.792 where: short stacking energy: -48.043 Base-Backbone interact. energy: -0.028 local terms energy: -60.274039 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -4.427 tors. eta vs tors. theta energy: -13.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -176.597134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.597134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.597134 (E_RNA) where: Base-Base interactions energy: -114.927 where: short stacking energy: -50.909 Base-Backbone interact. energy: -0.005 local terms energy: -61.664817 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -13.421 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: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -94.601615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.601615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.601615 (E_RNA) where: Base-Base interactions energy: -51.341 where: short stacking energy: -28.631 Base-Backbone interact. energy: 1.006 local terms energy: -44.266590 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: 5.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -89.783493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.783493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.783493 (E_RNA) where: Base-Base interactions energy: -39.467 where: short stacking energy: -38.129 Base-Backbone interact. energy: -0.205 local terms energy: -50.111341 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -9.371 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -4.091 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: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -91.240192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.240192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.240192 (E_RNA) where: Base-Base interactions energy: -39.262 where: short stacking energy: -21.644 Base-Backbone interact. energy: 0.005 local terms energy: -51.983286 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -12.114 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -209.784696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.784696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.784696 (E_RNA) where: Base-Base interactions energy: -126.742 where: short stacking energy: -69.992 Base-Backbone interact. energy: -0.005 local terms energy: -83.038078 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -241.222916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.222916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.222916 (E_RNA) where: Base-Base interactions energy: -167.114 where: short stacking energy: -68.028 Base-Backbone interact. energy: -0.100 local terms energy: -74.009419 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -201.090949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.090949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.090949 (E_RNA) where: Base-Base interactions energy: -124.968 where: short stacking energy: -61.798 Base-Backbone interact. energy: -0.095 local terms energy: -76.027352 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -199.638571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.638571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.638571 (E_RNA) where: Base-Base interactions energy: -128.728 where: short stacking energy: -66.599 Base-Backbone interact. energy: -0.573 local terms energy: -70.338006 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -179.989418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.989418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.989418 (E_RNA) where: Base-Base interactions energy: -121.439 where: short stacking energy: -62.588 Base-Backbone interact. energy: -0.004 local terms energy: -58.546429 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -3.228 tors. eta vs tors. theta energy: -15.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -179.236755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.236755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.236755 (E_RNA) where: Base-Base interactions energy: -122.723 where: short stacking energy: -57.484 Base-Backbone interact. energy: -0.742 local terms energy: -55.771441 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -7.959 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -4.750 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -173.787310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.787310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.787310 (E_RNA) where: Base-Base interactions energy: -106.816 where: short stacking energy: -48.905 Base-Backbone interact. energy: -0.336 local terms energy: -66.635130 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -8.254 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: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -109.222516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.222516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.222516 (E_RNA) where: Base-Base interactions energy: -55.978 where: short stacking energy: -25.149 Base-Backbone interact. energy: -0.160 local terms energy: -53.084151 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -5.246 tors. eta vs tors. theta energy: -5.656 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: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -83.175722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.175722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.175722 (E_RNA) where: Base-Base interactions energy: -34.901 where: short stacking energy: -30.446 Base-Backbone interact. energy: 0.415 local terms energy: -48.689790 where: bonds (distance) C4'-P energy: -9.289 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -87.686853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.686853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.686853 (E_RNA) where: Base-Base interactions energy: -24.290 where: short stacking energy: -24.290 Base-Backbone interact. energy: -0.094 local terms energy: -63.303188 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -236.329918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.329918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.329918 (E_RNA) where: Base-Base interactions energy: -167.499 where: short stacking energy: -63.659 Base-Backbone interact. energy: 1.586 local terms energy: -70.416438 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -202.752842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.752842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.752842 (E_RNA) where: Base-Base interactions energy: -138.523 where: short stacking energy: -53.453 Base-Backbone interact. energy: 0.532 local terms energy: -64.761996 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -11.465 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -3.924 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -212.154896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.154896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.154896 (E_RNA) where: Base-Base interactions energy: -133.783 where: short stacking energy: -66.291 Base-Backbone interact. energy: -0.004 local terms energy: -78.367097 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -19.163 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: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -196.485874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.485874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.485874 (E_RNA) where: Base-Base interactions energy: -119.613 where: short stacking energy: -60.312 Base-Backbone interact. energy: -0.880 local terms energy: -75.993308 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -15.623 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: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -170.390320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.390320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.390320 (E_RNA) where: Base-Base interactions energy: -109.145 where: short stacking energy: -47.911 Base-Backbone interact. energy: -0.070 local terms energy: -61.175308 where: bonds (distance) C4'-P energy: -9.247 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -10.896 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -12.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -159.481598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.481598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.481598 (E_RNA) where: Base-Base interactions energy: -86.188 where: short stacking energy: -40.651 Base-Backbone interact. energy: -0.006 local terms energy: -73.287421 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -12.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -153.491983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.491983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.491983 (E_RNA) where: Base-Base interactions energy: -96.833 where: short stacking energy: -48.437 Base-Backbone interact. energy: -0.179 local terms energy: -56.479663 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: -11.794 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: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -94.649213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.649213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.649213 (E_RNA) where: Base-Base interactions energy: -41.212 where: short stacking energy: -39.328 Base-Backbone interact. energy: -0.008 local terms energy: -53.429410 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -10.630 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -86.512438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.512438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.512438 (E_RNA) where: Base-Base interactions energy: -40.743 where: short stacking energy: -27.991 Base-Backbone interact. energy: -0.141 local terms energy: -45.628432 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -83.196752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.196752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.196752 (E_RNA) where: Base-Base interactions energy: -31.321 where: short stacking energy: -31.249 Base-Backbone interact. energy: -0.027 local terms energy: -51.848841 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -243.722059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.722059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.722059 (E_RNA) where: Base-Base interactions energy: -169.955 where: short stacking energy: -66.502 Base-Backbone interact. energy: -0.165 local terms energy: -73.601776 where: bonds (distance) C4'-P energy: -9.572 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -19.983 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: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -202.647297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.647297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.647297 (E_RNA) where: Base-Base interactions energy: -130.303 where: short stacking energy: -65.704 Base-Backbone interact. energy: -0.892 local terms energy: -71.452510 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -5.164 tors. eta vs tors. theta energy: -16.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -204.341936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.341936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.341936 (E_RNA) where: Base-Base interactions energy: -128.486 where: short stacking energy: -63.041 Base-Backbone interact. energy: -0.005 local terms energy: -75.851028 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -194.222450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.222450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.222450 (E_RNA) where: Base-Base interactions energy: -122.923 where: short stacking energy: -72.007 Base-Backbone interact. energy: -0.504 local terms energy: -70.794951 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -18.864 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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -167.434356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.434356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.434356 (E_RNA) where: Base-Base interactions energy: -99.725 where: short stacking energy: -56.023 Base-Backbone interact. energy: -0.067 local terms energy: -67.642162 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -171.980113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.980113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.980113 (E_RNA) where: Base-Base interactions energy: -107.800 where: short stacking energy: -44.512 Base-Backbone interact. energy: -0.005 local terms energy: -64.175056 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -14.565 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: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -171.911597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.911597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.911597 (E_RNA) where: Base-Base interactions energy: -111.083 where: short stacking energy: -47.251 Base-Backbone interact. energy: -0.020 local terms energy: -60.808635 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -12.062 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -92.874386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.874386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.874386 (E_RNA) where: Base-Base interactions energy: -48.511 where: short stacking energy: -36.287 Base-Backbone interact. energy: 2.249 local terms energy: -46.612706 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -99.846625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.846625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.846625 (E_RNA) where: Base-Base interactions energy: -44.638 where: short stacking energy: -44.638 Base-Backbone interact. energy: -0.054 local terms energy: -55.154580 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -5.619 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -73.713679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.713679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.713679 (E_RNA) where: Base-Base interactions energy: -27.855 where: short stacking energy: -22.297 Base-Backbone interact. energy: -0.051 local terms energy: -45.808219 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -11.673 flat angles C4'-P-C4' energy: -10.294 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -213.928732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.928732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.928732 (E_RNA) where: Base-Base interactions energy: -134.311 where: short stacking energy: -68.339 Base-Backbone interact. energy: -0.097 local terms energy: -79.520674 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -21.334 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: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -229.327209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.327209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.327209 (E_RNA) where: Base-Base interactions energy: -158.740 where: short stacking energy: -49.292 Base-Backbone interact. energy: -0.200 local terms energy: -70.387712 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -14.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -201.955707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.955707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.955707 (E_RNA) where: Base-Base interactions energy: -125.914 where: short stacking energy: -61.324 Base-Backbone interact. energy: -0.092 local terms energy: -75.949071 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -17.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -184.928269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.928269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.928269 (E_RNA) where: Base-Base interactions energy: -114.825 where: short stacking energy: -55.807 Base-Backbone interact. energy: -0.004 local terms energy: -70.099309 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -10.036 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: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -176.698336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.698336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.698336 (E_RNA) where: Base-Base interactions energy: -114.876 where: short stacking energy: -46.863 Base-Backbone interact. energy: 0.565 local terms energy: -62.387267 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -7.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -192.130783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.130783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.130783 (E_RNA) where: Base-Base interactions energy: -119.704 where: short stacking energy: -63.029 Base-Backbone interact. energy: -0.015 local terms energy: -72.411263 where: bonds (distance) C4'-P energy: -10.576 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -16.089 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: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -187.095192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.095192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.095192 (E_RNA) where: Base-Base interactions energy: -114.557 where: short stacking energy: -57.791 Base-Backbone interact. energy: -0.003 local terms energy: -72.535139 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -104.046394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.046394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.046394 (E_RNA) where: Base-Base interactions energy: -43.568 where: short stacking energy: -39.849 Base-Backbone interact. energy: -1.217 local terms energy: -59.261902 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -9.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -88.193982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.193982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.193982 (E_RNA) where: Base-Base interactions energy: -35.785 where: short stacking energy: -35.785 Base-Backbone interact. energy: -0.127 local terms energy: -52.282092 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -89.183087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.183087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.183087 (E_RNA) where: Base-Base interactions energy: -47.388 where: short stacking energy: -29.766 Base-Backbone interact. energy: -0.703 local terms energy: -41.092107 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -12.646 flat angles C4'-P-C4' energy: -8.081 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -3.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -218.733594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.733594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.733594 (E_RNA) where: Base-Base interactions energy: -135.658 where: short stacking energy: -68.528 Base-Backbone interact. energy: -1.189 local terms energy: -81.886469 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -21.762 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: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -237.507406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.507406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.507406 (E_RNA) where: Base-Base interactions energy: -162.386 where: short stacking energy: -63.727 Base-Backbone interact. energy: -0.292 local terms energy: -74.829641 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -17.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -201.157955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.157955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.157955 (E_RNA) where: Base-Base interactions energy: -129.594 where: short stacking energy: -64.535 Base-Backbone interact. energy: -0.089 local terms energy: -71.474758 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -9.760 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -196.897473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.897473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.897473 (E_RNA) where: Base-Base interactions energy: -122.820 where: short stacking energy: -61.205 Base-Backbone interact. energy: -0.001 local terms energy: -74.076632 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -15.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -162.702410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.702410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.702410 (E_RNA) where: Base-Base interactions energy: -100.107 where: short stacking energy: -48.340 Base-Backbone interact. energy: -0.142 local terms energy: -62.453345 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -12.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -177.216376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.216376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.216376 (E_RNA) where: Base-Base interactions energy: -111.240 where: short stacking energy: -53.121 Base-Backbone interact. energy: -0.115 local terms energy: -65.860567 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -10.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -153.942165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.942165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.942165 (E_RNA) where: Base-Base interactions energy: -99.787 where: short stacking energy: -55.280 Base-Backbone interact. energy: -0.011 local terms energy: -54.143978 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -9.909 flat angles C4'-P-C4' energy: -11.118 flat angles P-C4'-P energy: -3.972 tors. eta vs tors. theta energy: -13.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -86.549792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.549792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.549792 (E_RNA) where: Base-Base interactions energy: -44.240 where: short stacking energy: -27.297 Base-Backbone interact. energy: -0.152 local terms energy: -42.157600 where: bonds (distance) C4'-P energy: -9.480 bonds (distance) P-C4' energy: -11.056 flat angles C4'-P-C4' energy: -10.102 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: 1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -84.446352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.446352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.446352 (E_RNA) where: Base-Base interactions energy: -30.243 where: short stacking energy: -28.871 Base-Backbone interact. energy: -0.200 local terms energy: -54.003446 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -2.761 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: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -83.854449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.854449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.854449 (E_RNA) where: Base-Base interactions energy: -29.839 where: short stacking energy: -17.868 Base-Backbone interact. energy: -0.094 local terms energy: -53.920893 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -243.132391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.132391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.132391 (E_RNA) where: Base-Base interactions energy: -163.410 where: short stacking energy: -61.922 Base-Backbone interact. energy: -0.204 local terms energy: -79.519025 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -215.721763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.721763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.721763 (E_RNA) where: Base-Base interactions energy: -133.306 where: short stacking energy: -73.343 Base-Backbone interact. energy: -0.090 local terms energy: -82.326681 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -193.514994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.514994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.514994 (E_RNA) where: Base-Base interactions energy: -123.600 where: short stacking energy: -63.551 Base-Backbone interact. energy: 1.140 local terms energy: -71.055495 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -17.662 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: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -197.658036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.658036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.658036 (E_RNA) where: Base-Base interactions energy: -128.149 where: short stacking energy: -63.513 Base-Backbone interact. energy: -0.475 local terms energy: -69.033740 where: bonds (distance) C4'-P energy: -10.963 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -177.475889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.475889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.475889 (E_RNA) where: Base-Base interactions energy: -108.440 where: short stacking energy: -49.205 Base-Backbone interact. energy: -0.259 local terms energy: -68.776966 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -177.733963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.733963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.733963 (E_RNA) where: Base-Base interactions energy: -106.558 where: short stacking energy: -53.501 Base-Backbone interact. energy: -0.003 local terms energy: -71.173617 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -13.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -166.184089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.184089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.184089 (E_RNA) where: Base-Base interactions energy: -109.513 where: short stacking energy: -44.116 Base-Backbone interact. energy: -0.306 local terms energy: -56.365017 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -8.852 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -12.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -100.962004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.962004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.962004 (E_RNA) where: Base-Base interactions energy: -35.916 where: short stacking energy: -33.158 Base-Backbone interact. energy: -0.185 local terms energy: -64.860946 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -5.301 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: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -74.052686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.052686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.052686 (E_RNA) where: Base-Base interactions energy: -26.106 where: short stacking energy: -26.106 Base-Backbone interact. energy: -0.042 local terms energy: -47.905047 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -9.587 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -0.200 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: 310 Temperature: 1.350000 Total energy: -92.647851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.647851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.647851 (E_RNA) where: Base-Base interactions energy: -46.765 where: short stacking energy: -29.018 Base-Backbone interact. energy: 0.224 local terms energy: -46.107051 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -3.863 flat angles C4'-P-C4' energy: -10.453 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -232.617468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.617468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.617468 (E_RNA) where: Base-Base interactions energy: -159.348 where: short stacking energy: -60.954 Base-Backbone interact. energy: -0.129 local terms energy: -73.139829 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -19.114 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: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -219.436516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.436516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.436516 (E_RNA) where: Base-Base interactions energy: -138.950 where: short stacking energy: -71.375 Base-Backbone interact. energy: -0.720 local terms energy: -79.767328 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -21.287 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: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -184.605728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.605728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.605728 (E_RNA) where: Base-Base interactions energy: -119.976 where: short stacking energy: -54.902 Base-Backbone interact. energy: -0.248 local terms energy: -64.381257 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -13.918 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: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -189.956283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.956283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.956283 (E_RNA) where: Base-Base interactions energy: -120.456 where: short stacking energy: -58.997 Base-Backbone interact. energy: -0.062 local terms energy: -69.438854 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -181.089228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.089228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.089228 (E_RNA) where: Base-Base interactions energy: -124.038 where: short stacking energy: -56.945 Base-Backbone interact. energy: -0.411 local terms energy: -56.640450 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -168.011410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.011410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.011410 (E_RNA) where: Base-Base interactions energy: -108.813 where: short stacking energy: -40.541 Base-Backbone interact. energy: -0.471 local terms energy: -58.727743 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -11.114 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -6.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -88.999508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.999508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.999508 (E_RNA) where: Base-Base interactions energy: -28.966 where: short stacking energy: -28.966 Base-Backbone interact. energy: -0.133 local terms energy: -59.900594 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -98.388257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.388257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.388257 (E_RNA) where: Base-Base interactions energy: -42.298 where: short stacking energy: -42.298 Base-Backbone interact. energy: -0.418 local terms energy: -55.671907 where: bonds (distance) C4'-P energy: -10.802 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -4.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -90.633041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.633041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.633041 (E_RNA) where: Base-Base interactions energy: -47.397 where: short stacking energy: -37.581 Base-Backbone interact. energy: -0.030 local terms energy: -43.206305 where: bonds (distance) C4'-P energy: -4.259 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -0.971 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -83.083631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.083631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.083631 (E_RNA) where: Base-Base interactions energy: -37.825 where: short stacking energy: -22.511 Base-Backbone interact. energy: 0.072 local terms energy: -45.330664 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: 4.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -233.507263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.507263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.507263 (E_RNA) where: Base-Base interactions energy: -157.547 where: short stacking energy: -60.482 Base-Backbone interact. energy: -0.092 local terms energy: -75.868213 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -14.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -206.951262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.951262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.951262 (E_RNA) where: Base-Base interactions energy: -124.300 where: short stacking energy: -59.829 Base-Backbone interact. energy: -0.069 local terms energy: -82.582782 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -16.105 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: 312 Temperature: 1.000000 Total energy: -183.719547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.719547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.719547 (E_RNA) where: Base-Base interactions energy: -110.819 where: short stacking energy: -51.039 Base-Backbone interact. energy: -0.535 local terms energy: -72.365567 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -13.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -195.391931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.391931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.391931 (E_RNA) where: Base-Base interactions energy: -124.463 where: short stacking energy: -56.609 Base-Backbone interact. energy: 0.775 local terms energy: -71.703870 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -184.338940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.338940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.338940 (E_RNA) where: Base-Base interactions energy: -119.916 where: short stacking energy: -59.276 Base-Backbone interact. energy: -0.067 local terms energy: -64.356420 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -16.857 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: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -192.164214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.164214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.164214 (E_RNA) where: Base-Base interactions energy: -125.446 where: short stacking energy: -62.892 Base-Backbone interact. energy: -0.024 local terms energy: -66.694641 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -14.261 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: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -99.282652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.282652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.282652 (E_RNA) where: Base-Base interactions energy: -44.318 where: short stacking energy: -37.465 Base-Backbone interact. energy: -0.163 local terms energy: -54.801360 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -91.209552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.209552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.209552 (E_RNA) where: Base-Base interactions energy: -35.216 where: short stacking energy: -32.317 Base-Backbone interact. energy: -0.270 local terms energy: -55.723558 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -7.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -99.474966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.474966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.474966 (E_RNA) where: Base-Base interactions energy: -45.897 where: short stacking energy: -37.856 Base-Backbone interact. energy: -0.250 local terms energy: -53.327465 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -10.751 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -81.898749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.898749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.898749 (E_RNA) where: Base-Base interactions energy: -37.066 where: short stacking energy: -25.236 Base-Backbone interact. energy: -0.140 local terms energy: -44.692459 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -6.273 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -2.926 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: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -232.719526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.719526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.719526 (E_RNA) where: Base-Base interactions energy: -156.568 where: short stacking energy: -60.278 Base-Backbone interact. energy: -1.022 local terms energy: -75.129843 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -197.782602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.782602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.782602 (E_RNA) where: Base-Base interactions energy: -134.285 where: short stacking energy: -64.051 Base-Backbone interact. energy: 0.760 local terms energy: -64.257766 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -13.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -212.143583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.143583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.143583 (E_RNA) where: Base-Base interactions energy: -134.093 where: short stacking energy: -65.974 Base-Backbone interact. energy: -0.001 local terms energy: -78.048910 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -198.722751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.722751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.722751 (E_RNA) where: Base-Base interactions energy: -129.379 where: short stacking energy: -53.891 Base-Backbone interact. energy: -0.666 local terms energy: -68.677666 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -13.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -182.040486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.040486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.040486 (E_RNA) where: Base-Base interactions energy: -116.346 where: short stacking energy: -54.639 Base-Backbone interact. energy: -0.081 local terms energy: -65.612930 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -12.787 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: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -166.040111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.040111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.040111 (E_RNA) where: Base-Base interactions energy: -107.437 where: short stacking energy: -50.626 Base-Backbone interact. energy: -0.109 local terms energy: -58.494049 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -9.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -85.323968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.323968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.323968 (E_RNA) where: Base-Base interactions energy: -27.748 where: short stacking energy: -24.977 Base-Backbone interact. energy: 0.748 local terms energy: -58.323015 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -84.618541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.618541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.618541 (E_RNA) where: Base-Base interactions energy: -26.988 where: short stacking energy: -26.988 Base-Backbone interact. energy: 1.368 local terms energy: -58.998139 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -9.696 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -4.623 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: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -82.285614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.285614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.285614 (E_RNA) where: Base-Base interactions energy: -30.924 where: short stacking energy: -30.457 Base-Backbone interact. energy: 1.732 local terms energy: -53.094247 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -10.999 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -11.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -81.786445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.786445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.786445 (E_RNA) where: Base-Base interactions energy: -34.660 where: short stacking energy: -12.793 Base-Backbone interact. energy: -0.678 local terms energy: -46.448558 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -11.347 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: 5.042 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: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -238.999270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.999270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.999270 (E_RNA) where: Base-Base interactions energy: -164.589 where: short stacking energy: -61.460 Base-Backbone interact. energy: -0.113 local terms energy: -74.296920 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -202.293071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.293071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.293071 (E_RNA) where: Base-Base interactions energy: -125.297 where: short stacking energy: -62.716 Base-Backbone interact. energy: -0.003 local terms energy: -76.992561 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -18.394 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: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -191.361598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.361598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.361598 (E_RNA) where: Base-Base interactions energy: -122.329 where: short stacking energy: -56.671 Base-Backbone interact. energy: -0.112 local terms energy: -68.920601 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -201.890343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.890343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.890343 (E_RNA) where: Base-Base interactions energy: -131.673 where: short stacking energy: -70.067 Base-Backbone interact. energy: 0.088 local terms energy: -70.305524 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -180.638124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.638124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.638124 (E_RNA) where: Base-Base interactions energy: -119.093 where: short stacking energy: -50.066 Base-Backbone interact. energy: -0.061 local terms energy: -61.484312 where: bonds (distance) C4'-P energy: -10.743 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -150.050345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.050345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.050345 (E_RNA) where: Base-Base interactions energy: -86.976 where: short stacking energy: -46.892 Base-Backbone interact. energy: -0.123 local terms energy: -62.950725 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -89.715223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.715223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.715223 (E_RNA) where: Base-Base interactions energy: -33.166 where: short stacking energy: -33.686 Base-Backbone interact. energy: -0.018 local terms energy: -56.531264 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -11.303 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -5.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -92.563423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.563423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.563423 (E_RNA) where: Base-Base interactions energy: -46.574 where: short stacking energy: -32.568 Base-Backbone interact. energy: -0.766 local terms energy: -45.223204 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -8.508 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -3.519 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: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -89.124973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.124973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.124973 (E_RNA) where: Base-Base interactions energy: -36.220 where: short stacking energy: -35.729 Base-Backbone interact. energy: -0.048 local terms energy: -52.856777 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -2.719 tors. eta vs tors. theta energy: -4.861 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: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -78.832716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.832716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.832716 (E_RNA) where: Base-Base interactions energy: -32.216 where: short stacking energy: -29.114 Base-Backbone interact. energy: -0.118 local terms energy: -46.499024 where: bonds (distance) C4'-P energy: -9.112 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -7.523 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -240.618745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.618745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.618745 (E_RNA) where: Base-Base interactions energy: -167.163 where: short stacking energy: -70.814 Base-Backbone interact. energy: 0.692 local terms energy: -74.148021 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -6.388 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: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -208.631289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.631289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.631289 (E_RNA) where: Base-Base interactions energy: -135.145 where: short stacking energy: -69.851 Base-Backbone interact. energy: -0.264 local terms energy: -73.222956 where: bonds (distance) C4'-P energy: -10.351 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -200.400782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.400782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.400782 (E_RNA) where: Base-Base interactions energy: -131.155 where: short stacking energy: -67.202 Base-Backbone interact. energy: -0.017 local terms energy: -69.229290 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -11.720 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -204.343837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.343837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.343837 (E_RNA) where: Base-Base interactions energy: -130.334 where: short stacking energy: -66.148 Base-Backbone interact. energy: -0.088 local terms energy: -73.921864 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -20.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -189.252452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.252452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.252452 (E_RNA) where: Base-Base interactions energy: -122.455 where: short stacking energy: -59.274 Base-Backbone interact. energy: -0.724 local terms energy: -66.073859 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -11.469 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -16.690 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: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -161.266266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.266266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.266266 (E_RNA) where: Base-Base interactions energy: -102.785 where: short stacking energy: -55.256 Base-Backbone interact. energy: -0.005 local terms energy: -58.475891 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -105.796972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.796972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.796972 (E_RNA) where: Base-Base interactions energy: -48.503 where: short stacking energy: -34.770 Base-Backbone interact. energy: -1.091 local terms energy: -56.203656 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -8.162 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -6.788 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -86.985375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.985375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.985375 (E_RNA) where: Base-Base interactions energy: -34.874 where: short stacking energy: -23.957 Base-Backbone interact. energy: -0.329 local terms energy: -51.782200 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -11.092 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -1.315 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: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -84.666136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.666136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.666136 (E_RNA) where: Base-Base interactions energy: -29.575 where: short stacking energy: -29.012 Base-Backbone interact. energy: -1.063 local terms energy: -54.028238 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -5.579 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: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -93.203990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.203990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.203990 (E_RNA) where: Base-Base interactions energy: -42.908 where: short stacking energy: -42.908 Base-Backbone interact. energy: -0.044 local terms energy: -50.251729 where: bonds (distance) C4'-P energy: -9.087 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -4.445 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -240.392106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.392106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.392106 (E_RNA) where: Base-Base interactions energy: -167.033 where: short stacking energy: -66.624 Base-Backbone interact. energy: -0.335 local terms energy: -73.024057 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -201.749126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.749126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.749126 (E_RNA) where: Base-Base interactions energy: -134.628 where: short stacking energy: -60.606 Base-Backbone interact. energy: -0.197 local terms energy: -66.924549 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -198.684649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.684649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.684649 (E_RNA) where: Base-Base interactions energy: -134.381 where: short stacking energy: -72.111 Base-Backbone interact. energy: -0.005 local terms energy: -64.298706 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -3.777 tors. eta vs tors. theta energy: -19.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -193.525456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.525456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.525456 (E_RNA) where: Base-Base interactions energy: -118.949 where: short stacking energy: -70.873 Base-Backbone interact. energy: -0.056 local terms energy: -74.520444 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -19.209 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: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -195.980277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.980277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.980277 (E_RNA) where: Base-Base interactions energy: -133.130 where: short stacking energy: -71.076 Base-Backbone interact. energy: -0.003 local terms energy: -62.847353 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -3.121 tors. eta vs tors. theta energy: -16.535 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: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -174.657587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.657587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.657587 (E_RNA) where: Base-Base interactions energy: -110.537 where: short stacking energy: -53.473 Base-Backbone interact. energy: -0.050 local terms energy: -64.070305 where: bonds (distance) C4'-P energy: -10.284 bonds (distance) P-C4' energy: -11.907 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -97.746883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.746883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.746883 (E_RNA) where: Base-Base interactions energy: -39.916 where: short stacking energy: -35.710 Base-Backbone interact. energy: -0.068 local terms energy: -57.762300 where: bonds (distance) C4'-P energy: -6.115 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -9.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -91.368628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.368628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.368628 (E_RNA) where: Base-Base interactions energy: -43.006 where: short stacking energy: -30.221 Base-Backbone interact. energy: 0.496 local terms energy: -48.857999 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -11.404 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -88.235773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.235773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.235773 (E_RNA) where: Base-Base interactions energy: -34.050 where: short stacking energy: -34.050 Base-Backbone interact. energy: -0.200 local terms energy: -53.985303 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: 1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -95.519612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.519612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.519612 (E_RNA) where: Base-Base interactions energy: -43.725 where: short stacking energy: -25.438 Base-Backbone interact. energy: 0.313 local terms energy: -52.107427 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -6.988 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -9.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -239.014135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.014135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.014135 (E_RNA) where: Base-Base interactions energy: -163.866 where: short stacking energy: -63.758 Base-Backbone interact. energy: -0.108 local terms energy: -75.040829 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -201.682662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.682662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.682662 (E_RNA) where: Base-Base interactions energy: -129.260 where: short stacking energy: -63.196 Base-Backbone interact. energy: -0.034 local terms energy: -72.388495 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -13.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -198.539912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.539912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.539912 (E_RNA) where: Base-Base interactions energy: -122.206 where: short stacking energy: -61.209 Base-Backbone interact. energy: 0.045 local terms energy: -76.378022 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -18.577 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: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -194.518716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.518716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.518716 (E_RNA) where: Base-Base interactions energy: -125.096 where: short stacking energy: -54.063 Base-Backbone interact. energy: -0.248 local terms energy: -69.174268 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -11.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -197.762039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.762039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.762039 (E_RNA) where: Base-Base interactions energy: -128.895 where: short stacking energy: -61.164 Base-Backbone interact. energy: -0.087 local terms energy: -68.780000 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -166.976482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.976482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.976482 (E_RNA) where: Base-Base interactions energy: -100.735 where: short stacking energy: -55.655 Base-Backbone interact. energy: -0.109 local terms energy: -66.132672 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -4.416 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: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -84.095902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.095902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.095902 (E_RNA) where: Base-Base interactions energy: -40.215 where: short stacking energy: -25.806 Base-Backbone interact. energy: 0.076 local terms energy: -43.956840 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: 4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -85.678362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.678362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.678362 (E_RNA) where: Base-Base interactions energy: -35.152 where: short stacking energy: -18.977 Base-Backbone interact. energy: -0.206 local terms energy: -50.320961 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -10.195 flat angles P-C4'-P energy: -7.968 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: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -89.618050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.618050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.618050 (E_RNA) where: Base-Base interactions energy: -32.577 where: short stacking energy: -25.228 Base-Backbone interact. energy: 0.372 local terms energy: -57.412885 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -71.311950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.311950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.311950 (E_RNA) where: Base-Base interactions energy: -22.528 where: short stacking energy: -10.238 Base-Backbone interact. energy: -0.451 local terms energy: -48.333047 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -7.184 flat angles P-C4'-P energy: -11.889 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: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -242.780971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.780971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.780971 (E_RNA) where: Base-Base interactions energy: -168.230 where: short stacking energy: -65.923 Base-Backbone interact. energy: 0.288 local terms energy: -74.839243 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -204.056043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.056043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.056043 (E_RNA) where: Base-Base interactions energy: -129.979 where: short stacking energy: -64.280 Base-Backbone interact. energy: -0.339 local terms energy: -73.737487 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -198.864722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.864722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.864722 (E_RNA) where: Base-Base interactions energy: -128.228 where: short stacking energy: -60.978 Base-Backbone interact. energy: -0.040 local terms energy: -70.596667 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -16.776 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: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -196.847155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.847155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.847155 (E_RNA) where: Base-Base interactions energy: -128.971 where: short stacking energy: -59.850 Base-Backbone interact. energy: 0.614 local terms energy: -68.490323 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -14.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -188.697608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.697608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.697608 (E_RNA) where: Base-Base interactions energy: -128.397 where: short stacking energy: -58.597 Base-Backbone interact. energy: 0.380 local terms energy: -60.681309 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -1.973 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: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -179.767015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.767015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.767015 (E_RNA) where: Base-Base interactions energy: -114.521 where: short stacking energy: -56.505 Base-Backbone interact. energy: -0.025 local terms energy: -65.221365 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -98.765942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.765942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.765942 (E_RNA) where: Base-Base interactions energy: -35.606 where: short stacking energy: -34.146 Base-Backbone interact. energy: -0.022 local terms energy: -63.137450 where: bonds (distance) C4'-P energy: -10.863 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -5.684 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: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -101.345588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.345588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.345588 (E_RNA) where: Base-Base interactions energy: -46.516 where: short stacking energy: -37.779 Base-Backbone interact. energy: 0.290 local terms energy: -55.119969 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -87.944250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.944250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.944250 (E_RNA) where: Base-Base interactions energy: -39.720 where: short stacking energy: -24.361 Base-Backbone interact. energy: -0.158 local terms energy: -48.066488 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: 0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -79.590434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.590434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.590434 (E_RNA) where: Base-Base interactions energy: -27.371 where: short stacking energy: -21.091 Base-Backbone interact. energy: -0.135 local terms energy: -52.084345 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -5.334 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -237.983809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.983809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.983809 (E_RNA) where: Base-Base interactions energy: -163.179 where: short stacking energy: -61.287 Base-Backbone interact. energy: -0.007 local terms energy: -74.798215 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -199.430669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.430669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.430669 (E_RNA) where: Base-Base interactions energy: -118.898 where: short stacking energy: -62.317 Base-Backbone interact. energy: 0.419 local terms energy: -80.951377 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -205.330041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.330041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.330041 (E_RNA) where: Base-Base interactions energy: -130.136 where: short stacking energy: -60.881 Base-Backbone interact. energy: -0.004 local terms energy: -75.189152 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -17.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -190.986317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.986317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.986317 (E_RNA) where: Base-Base interactions energy: -124.157 where: short stacking energy: -61.603 Base-Backbone interact. energy: -0.007 local terms energy: -66.822039 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -185.626888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.626888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.626888 (E_RNA) where: Base-Base interactions energy: -110.270 where: short stacking energy: -55.069 Base-Backbone interact. energy: -0.160 local terms energy: -75.196808 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -16.348 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: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -189.446964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.446964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.446964 (E_RNA) where: Base-Base interactions energy: -120.682 where: short stacking energy: -56.598 Base-Backbone interact. energy: -1.308 local terms energy: -67.457098 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -107.523531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.523531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.523531 (E_RNA) where: Base-Base interactions energy: -49.485 where: short stacking energy: -35.146 Base-Backbone interact. energy: -0.352 local terms energy: -57.686736 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -11.619 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -6.043 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: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -98.199697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.199697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.199697 (E_RNA) where: Base-Base interactions energy: -50.251 where: short stacking energy: -29.780 Base-Backbone interact. energy: -1.233 local terms energy: -46.714945 where: bonds (distance) C4'-P energy: -10.488 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -90.875007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.875007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.875007 (E_RNA) where: Base-Base interactions energy: -41.471 where: short stacking energy: -41.471 Base-Backbone interact. energy: 1.598 local terms energy: -51.001535 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -2.672 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -79.689896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.689896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.689896 (E_RNA) where: Base-Base interactions energy: -31.845 where: short stacking energy: -30.917 Base-Backbone interact. energy: 0.381 local terms energy: -48.226552 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: 3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -238.794792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.794792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.794792 (E_RNA) where: Base-Base interactions energy: -155.780 where: short stacking energy: -57.850 Base-Backbone interact. energy: -0.465 local terms energy: -82.548989 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -211.085400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.085400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.085400 (E_RNA) where: Base-Base interactions energy: -131.342 where: short stacking energy: -72.506 Base-Backbone interact. energy: -0.004 local terms energy: -79.739169 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -18.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -199.611293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.611293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.611293 (E_RNA) where: Base-Base interactions energy: -122.131 where: short stacking energy: -62.174 Base-Backbone interact. energy: -0.000 local terms energy: -77.479621 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -199.365279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.365279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.365279 (E_RNA) where: Base-Base interactions energy: -136.061 where: short stacking energy: -61.262 Base-Backbone interact. energy: -0.002 local terms energy: -63.302550 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -7.478 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -182.372683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.372683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.372683 (E_RNA) where: Base-Base interactions energy: -111.813 where: short stacking energy: -46.902 Base-Backbone interact. energy: -0.725 local terms energy: -69.834631 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -16.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -177.208311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.208311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.208311 (E_RNA) where: Base-Base interactions energy: -115.143 where: short stacking energy: -54.210 Base-Backbone interact. energy: -0.460 local terms energy: -61.604798 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -11.134 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -13.322 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: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -97.222583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.222583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.222583 (E_RNA) where: Base-Base interactions energy: -41.677 where: short stacking energy: -39.867 Base-Backbone interact. energy: 1.197 local terms energy: -56.742032 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -9.260 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -10.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -116.188720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.188720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.188720 (E_RNA) where: Base-Base interactions energy: -53.289 where: short stacking energy: -49.655 Base-Backbone interact. energy: 0.244 local terms energy: -63.143395 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -6.972 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: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -88.873184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.873184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.873184 (E_RNA) where: Base-Base interactions energy: -34.903 where: short stacking energy: -34.903 Base-Backbone interact. energy: -0.076 local terms energy: -53.894674 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -91.105990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.105990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.105990 (E_RNA) where: Base-Base interactions energy: -46.185 where: short stacking energy: -38.661 Base-Backbone interact. energy: -0.272 local terms energy: -44.648837 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -1.966 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: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -235.931336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.931336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.931336 (E_RNA) where: Base-Base interactions energy: -155.816 where: short stacking energy: -71.508 Base-Backbone interact. energy: -0.126 local terms energy: -79.989597 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -201.507268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.507268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.507268 (E_RNA) where: Base-Base interactions energy: -128.174 where: short stacking energy: -56.130 Base-Backbone interact. energy: -0.038 local terms energy: -73.296090 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -208.603829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.603829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.603829 (E_RNA) where: Base-Base interactions energy: -141.035 where: short stacking energy: -53.959 Base-Backbone interact. energy: -1.492 local terms energy: -66.077355 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -194.251601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.251601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.251601 (E_RNA) where: Base-Base interactions energy: -130.608 where: short stacking energy: -60.841 Base-Backbone interact. energy: -0.150 local terms energy: -63.493973 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -6.704 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -183.503391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.503391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.503391 (E_RNA) where: Base-Base interactions energy: -122.724 where: short stacking energy: -56.510 Base-Backbone interact. energy: 0.450 local terms energy: -61.229435 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -8.992 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -155.598220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.598220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.598220 (E_RNA) where: Base-Base interactions energy: -99.312 where: short stacking energy: -51.997 Base-Backbone interact. energy: 0.719 local terms energy: -57.005135 where: bonds (distance) C4'-P energy: -10.444 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -5.409 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: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -111.743667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.743667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.743667 (E_RNA) where: Base-Base interactions energy: -62.598 where: short stacking energy: -25.618 Base-Backbone interact. energy: -0.222 local terms energy: -48.923855 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -1.394 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: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -91.469081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.469081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.469081 (E_RNA) where: Base-Base interactions energy: -37.314 where: short stacking energy: -32.088 Base-Backbone interact. energy: 0.366 local terms energy: -54.521279 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -11.310 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -4.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -85.069069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.069069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.069069 (E_RNA) where: Base-Base interactions energy: -31.094 where: short stacking energy: -30.875 Base-Backbone interact. energy: 0.527 local terms energy: -54.502106 where: bonds (distance) C4'-P energy: -6.206 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -82.002185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.002185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.002185 (E_RNA) where: Base-Base interactions energy: -26.653 where: short stacking energy: -26.653 Base-Backbone interact. energy: -0.011 local terms energy: -55.337415 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -1.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -211.024466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.024466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.024466 (E_RNA) where: Base-Base interactions energy: -130.665 where: short stacking energy: -69.105 Base-Backbone interact. energy: -0.002 local terms energy: -80.358338 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -234.206059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.206059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.206059 (E_RNA) where: Base-Base interactions energy: -158.807 where: short stacking energy: -60.011 Base-Backbone interact. energy: -0.133 local terms energy: -75.266105 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -20.433 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: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -195.361934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.361934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.361934 (E_RNA) where: Base-Base interactions energy: -118.993 where: short stacking energy: -58.044 Base-Backbone interact. energy: -1.058 local terms energy: -75.311313 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -5.680 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -198.517603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.517603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.517603 (E_RNA) where: Base-Base interactions energy: -121.254 where: short stacking energy: -58.667 Base-Backbone interact. energy: -0.092 local terms energy: -77.171778 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -17.872 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: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -185.777729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.777729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.777729 (E_RNA) where: Base-Base interactions energy: -115.949 where: short stacking energy: -55.473 Base-Backbone interact. energy: -0.044 local terms energy: -69.783946 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -13.685 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: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -151.448007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.448007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.448007 (E_RNA) where: Base-Base interactions energy: -88.240 where: short stacking energy: -53.990 Base-Backbone interact. energy: -0.077 local terms energy: -63.131096 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -3.094 tors. eta vs tors. theta energy: -17.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -98.273195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.273195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.273195 (E_RNA) where: Base-Base interactions energy: -40.400 where: short stacking energy: -36.531 Base-Backbone interact. energy: -0.035 local terms energy: -57.838249 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -90.334767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.334767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.334767 (E_RNA) where: Base-Base interactions energy: -44.769 where: short stacking energy: -38.229 Base-Backbone interact. energy: -0.453 local terms energy: -45.113249 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -10.440 flat angles C4'-P-C4' energy: -8.983 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -82.676097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.676097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.676097 (E_RNA) where: Base-Base interactions energy: -31.794 where: short stacking energy: -29.449 Base-Backbone interact. energy: 1.932 local terms energy: -52.814220 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -2.265 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: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -80.423325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.423325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.423325 (E_RNA) where: Base-Base interactions energy: -42.633 where: short stacking energy: -26.536 Base-Backbone interact. energy: 1.268 local terms energy: -39.058449 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -9.589 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: 3.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -217.609659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.609659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.609659 (E_RNA) where: Base-Base interactions energy: -142.943 where: short stacking energy: -63.020 Base-Backbone interact. energy: -0.073 local terms energy: -74.594276 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -204.674145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.674145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.674145 (E_RNA) where: Base-Base interactions energy: -134.918 where: short stacking energy: -63.795 Base-Backbone interact. energy: -0.309 local terms energy: -69.446986 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -17.493 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: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -228.306162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.306162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.306162 (E_RNA) where: Base-Base interactions energy: -153.604 where: short stacking energy: -60.817 Base-Backbone interact. energy: -0.878 local terms energy: -73.824784 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -14.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -207.082704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.082704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.082704 (E_RNA) where: Base-Base interactions energy: -133.805 where: short stacking energy: -58.639 Base-Backbone interact. energy: 0.012 local terms energy: -73.288940 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -177.864635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.864635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.864635 (E_RNA) where: Base-Base interactions energy: -110.705 where: short stacking energy: -47.508 Base-Backbone interact. energy: -0.087 local terms energy: -67.072620 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -15.215 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: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -181.271568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.271568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.271568 (E_RNA) where: Base-Base interactions energy: -112.920 where: short stacking energy: -54.500 Base-Backbone interact. energy: -0.207 local terms energy: -68.144218 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -13.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -100.130852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.130852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.130852 (E_RNA) where: Base-Base interactions energy: -45.685 where: short stacking energy: -42.692 Base-Backbone interact. energy: -0.120 local terms energy: -54.326337 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -1.351 tors. eta vs tors. theta energy: -7.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -92.091703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.091703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.091703 (E_RNA) where: Base-Base interactions energy: -36.714 where: short stacking energy: -35.629 Base-Backbone interact. energy: -0.107 local terms energy: -55.270607 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -4.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -87.876420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.876420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.876420 (E_RNA) where: Base-Base interactions energy: -39.465 where: short stacking energy: -30.962 Base-Backbone interact. energy: -0.585 local terms energy: -47.825776 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: 0.729 tors. eta vs tors. theta energy: -3.954 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: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -77.230357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.230357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.230357 (E_RNA) where: Base-Base interactions energy: -34.158 where: short stacking energy: -18.561 Base-Backbone interact. energy: -0.251 local terms energy: -42.821617 where: bonds (distance) C4'-P energy: -9.499 bonds (distance) P-C4' energy: -10.831 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -6.987 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: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -210.415791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.415791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.415791 (E_RNA) where: Base-Base interactions energy: -130.576 where: short stacking energy: -68.874 Base-Backbone interact. energy: -0.015 local terms energy: -79.825145 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -201.665796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.665796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.665796 (E_RNA) where: Base-Base interactions energy: -132.926 where: short stacking energy: -62.092 Base-Backbone interact. energy: -0.079 local terms energy: -68.660540 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -16.025 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: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -228.483542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.483542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.483542 (E_RNA) where: Base-Base interactions energy: -157.832 where: short stacking energy: -61.956 Base-Backbone interact. energy: -0.472 local terms energy: -70.179936 where: bonds (distance) C4'-P energy: -9.614 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -206.750454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.750454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.750454 (E_RNA) where: Base-Base interactions energy: -132.422 where: short stacking energy: -59.490 Base-Backbone interact. energy: -0.982 local terms energy: -73.346265 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -185.379019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.379019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.379019 (E_RNA) where: Base-Base interactions energy: -111.575 where: short stacking energy: -51.025 Base-Backbone interact. energy: -0.108 local terms energy: -73.696016 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -13.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -165.273914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.273914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.273914 (E_RNA) where: Base-Base interactions energy: -104.750 where: short stacking energy: -51.534 Base-Backbone interact. energy: -0.180 local terms energy: -60.344123 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -7.973 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -12.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -109.264914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.264914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.264914 (E_RNA) where: Base-Base interactions energy: -47.015 where: short stacking energy: -40.499 Base-Backbone interact. energy: -0.487 local terms energy: -61.763447 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -12.568 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -95.485215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.485215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.485215 (E_RNA) where: Base-Base interactions energy: -31.048 where: short stacking energy: -28.458 Base-Backbone interact. energy: 0.386 local terms energy: -64.823806 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -8.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -91.861042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.861042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.861042 (E_RNA) where: Base-Base interactions energy: -39.452 where: short stacking energy: -36.520 Base-Backbone interact. energy: -0.113 local terms energy: -52.295938 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -9.514 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -77.969778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.969778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.969778 (E_RNA) where: Base-Base interactions energy: -27.715 where: short stacking energy: -26.729 Base-Backbone interact. energy: -0.185 local terms energy: -50.070113 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -9.836 flat angles P-C4'-P energy: -9.572 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: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -204.550860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.550860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.550860 (E_RNA) where: Base-Base interactions energy: -127.576 where: short stacking energy: -70.322 Base-Backbone interact. energy: -0.043 local terms energy: -76.932769 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -234.991911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.991911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.991911 (E_RNA) where: Base-Base interactions energy: -159.296 where: short stacking energy: -71.397 Base-Backbone interact. energy: -0.233 local terms energy: -75.462684 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -189.013360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.013360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.013360 (E_RNA) where: Base-Base interactions energy: -110.539 where: short stacking energy: -56.151 Base-Backbone interact. energy: -0.000 local terms energy: -78.473856 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -18.850 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: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -199.099577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.099577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.099577 (E_RNA) where: Base-Base interactions energy: -128.111 where: short stacking energy: -71.912 Base-Backbone interact. energy: -0.068 local terms energy: -70.920220 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -192.045664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.045664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.045664 (E_RNA) where: Base-Base interactions energy: -118.571 where: short stacking energy: -59.175 Base-Backbone interact. energy: -2.061 local terms energy: -71.413802 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -172.900806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.900806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.900806 (E_RNA) where: Base-Base interactions energy: -104.049 where: short stacking energy: -53.832 Base-Backbone interact. energy: -0.118 local terms energy: -68.733690 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -15.935 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: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -102.901949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.901949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.901949 (E_RNA) where: Base-Base interactions energy: -51.903 where: short stacking energy: -35.854 Base-Backbone interact. energy: -0.262 local terms energy: -50.737428 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -7.302 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -6.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -100.913047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.913047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.913047 (E_RNA) where: Base-Base interactions energy: -47.148 where: short stacking energy: -29.880 Base-Backbone interact. energy: -0.446 local terms energy: -53.319293 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -86.889381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.889381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.889381 (E_RNA) where: Base-Base interactions energy: -34.388 where: short stacking energy: -34.388 Base-Backbone interact. energy: -0.231 local terms energy: -52.270091 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -86.049080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.049080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.049080 (E_RNA) where: Base-Base interactions energy: -28.457 where: short stacking energy: -27.570 Base-Backbone interact. energy: -0.187 local terms energy: -57.405178 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -241.123034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.123034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.123034 (E_RNA) where: Base-Base interactions energy: -163.542 where: short stacking energy: -63.620 Base-Backbone interact. energy: -1.141 local terms energy: -76.440648 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -205.250863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.250863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.250863 (E_RNA) where: Base-Base interactions energy: -134.024 where: short stacking energy: -59.214 Base-Backbone interact. energy: -0.413 local terms energy: -70.813855 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -15.106 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: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -193.629016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.629016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.629016 (E_RNA) where: Base-Base interactions energy: -126.850 where: short stacking energy: -61.654 Base-Backbone interact. energy: -0.009 local terms energy: -66.770432 where: bonds (distance) C4'-P energy: -11.107 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -16.455 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: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -190.948157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.948157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.948157 (E_RNA) where: Base-Base interactions energy: -120.371 where: short stacking energy: -60.035 Base-Backbone interact. energy: -0.004 local terms energy: -70.573921 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -8.339 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: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -188.045874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.045874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.045874 (E_RNA) where: Base-Base interactions energy: -117.801 where: short stacking energy: -51.704 Base-Backbone interact. energy: -0.084 local terms energy: -70.160938 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -160.833580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.833580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.833580 (E_RNA) where: Base-Base interactions energy: -103.026 where: short stacking energy: -44.431 Base-Backbone interact. energy: -0.158 local terms energy: -57.649019 where: bonds (distance) C4'-P energy: -10.136 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -11.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -94.221770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.221770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.221770 (E_RNA) where: Base-Base interactions energy: -45.856 where: short stacking energy: -23.723 Base-Backbone interact. energy: -0.246 local terms energy: -48.120283 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -3.193 tors. eta vs tors. theta energy: 0.303 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: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -91.757087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.757087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.757087 (E_RNA) where: Base-Base interactions energy: -37.877 where: short stacking energy: -31.019 Base-Backbone interact. energy: 0.009 local terms energy: -53.888928 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -8.007 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -11.141 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: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -83.773121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.773121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.773121 (E_RNA) where: Base-Base interactions energy: -31.859 where: short stacking energy: -32.474 Base-Backbone interact. energy: -0.216 local terms energy: -51.697702 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -0.957 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: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -78.873699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.873699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.873699 (E_RNA) where: Base-Base interactions energy: -30.166 where: short stacking energy: -28.348 Base-Backbone interact. energy: -0.255 local terms energy: -48.452104 where: bonds (distance) C4'-P energy: -8.942 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -4.103 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -240.454459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.454459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.454459 (E_RNA) where: Base-Base interactions energy: -163.785 where: short stacking energy: -67.830 Base-Backbone interact. energy: -0.388 local terms energy: -76.282195 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -203.348215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.348215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.348215 (E_RNA) where: Base-Base interactions energy: -129.853 where: short stacking energy: -62.635 Base-Backbone interact. energy: -0.854 local terms energy: -72.640965 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -16.008 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: 327 Temperature: 1.000000 Total energy: -190.980096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.980096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.980096 (E_RNA) where: Base-Base interactions energy: -117.301 where: short stacking energy: -62.701 Base-Backbone interact. energy: -0.079 local terms energy: -73.599687 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -13.685 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: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -192.520340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.520340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.520340 (E_RNA) where: Base-Base interactions energy: -125.899 where: short stacking energy: -61.750 Base-Backbone interact. energy: -0.002 local terms energy: -66.618734 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -14.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -188.156194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.156194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.156194 (E_RNA) where: Base-Base interactions energy: -117.108 where: short stacking energy: -58.527 Base-Backbone interact. energy: -0.688 local terms energy: -70.360643 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -180.360129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.360129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.360129 (E_RNA) where: Base-Base interactions energy: -109.454 where: short stacking energy: -58.374 Base-Backbone interact. energy: -1.197 local terms energy: -69.709165 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -93.509682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.509682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.509682 (E_RNA) where: Base-Base interactions energy: -37.885 where: short stacking energy: -37.885 Base-Backbone interact. energy: -0.028 local terms energy: -55.597348 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -101.025576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.025576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.025576 (E_RNA) where: Base-Base interactions energy: -44.262 where: short stacking energy: -34.792 Base-Backbone interact. energy: -0.256 local terms energy: -56.507202 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -87.366097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.366097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.366097 (E_RNA) where: Base-Base interactions energy: -36.348 where: short stacking energy: -35.076 Base-Backbone interact. energy: -0.164 local terms energy: -50.853886 where: bonds (distance) C4'-P energy: -9.203 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: 0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -82.876214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.876214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.876214 (E_RNA) where: Base-Base interactions energy: -27.043 where: short stacking energy: -26.906 Base-Backbone interact. energy: -0.077 local terms energy: -55.755455 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -12.207 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: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -239.604826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.604826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.604826 (E_RNA) where: Base-Base interactions energy: -158.825 where: short stacking energy: -63.735 Base-Backbone interact. energy: -0.980 local terms energy: -79.799466 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -19.301 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: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -194.598568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.598568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.598568 (E_RNA) where: Base-Base interactions energy: -117.820 where: short stacking energy: -48.035 Base-Backbone interact. energy: 0.818 local terms energy: -77.597195 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -201.113121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.113121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.113121 (E_RNA) where: Base-Base interactions energy: -127.087 where: short stacking energy: -65.244 Base-Backbone interact. energy: -0.005 local terms energy: -74.020603 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -21.068 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: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -195.082632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.082632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.082632 (E_RNA) where: Base-Base interactions energy: -127.430 where: short stacking energy: -63.511 Base-Backbone interact. energy: -0.027 local terms energy: -67.625340 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -17.068 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: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -201.258475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.258475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.258475 (E_RNA) where: Base-Base interactions energy: -128.003 where: short stacking energy: -68.333 Base-Backbone interact. energy: -0.979 local terms energy: -72.276268 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -184.598892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.598892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.598892 (E_RNA) where: Base-Base interactions energy: -112.489 where: short stacking energy: -60.137 Base-Backbone interact. energy: -0.008 local terms energy: -72.101957 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -99.000645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.000645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.000645 (E_RNA) where: Base-Base interactions energy: -44.140 where: short stacking energy: -32.326 Base-Backbone interact. energy: -0.143 local terms energy: -54.717391 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -3.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -97.924880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.924880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.924880 (E_RNA) where: Base-Base interactions energy: -46.493 where: short stacking energy: -41.416 Base-Backbone interact. energy: 0.831 local terms energy: -52.263282 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -8.588 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: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -83.602651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.602651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.602651 (E_RNA) where: Base-Base interactions energy: -26.215 where: short stacking energy: -25.518 Base-Backbone interact. energy: -0.077 local terms energy: -57.310404 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -6.617 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: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -81.568890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.568890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.568890 (E_RNA) where: Base-Base interactions energy: -25.224 where: short stacking energy: -25.224 Base-Backbone interact. energy: -0.036 local terms energy: -56.308964 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -4.467 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: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -244.016445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.016445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.016445 (E_RNA) where: Base-Base interactions energy: -171.392 where: short stacking energy: -68.503 Base-Backbone interact. energy: 0.091 local terms energy: -72.715279 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -197.212099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.212099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.212099 (E_RNA) where: Base-Base interactions energy: -127.974 where: short stacking energy: -63.747 Base-Backbone interact. energy: -0.688 local terms energy: -68.549824 where: bonds (distance) C4'-P energy: -8.642 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -200.078238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.078238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.078238 (E_RNA) where: Base-Base interactions energy: -121.911 where: short stacking energy: -61.008 Base-Backbone interact. energy: -0.113 local terms energy: -78.054090 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -192.474666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.474666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.474666 (E_RNA) where: Base-Base interactions energy: -128.957 where: short stacking energy: -54.230 Base-Backbone interact. energy: -0.289 local terms energy: -63.228458 where: bonds (distance) C4'-P energy: -9.244 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -14.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -182.435241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.435241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.435241 (E_RNA) where: Base-Base interactions energy: -113.139 where: short stacking energy: -50.379 Base-Backbone interact. energy: -0.130 local terms energy: -69.166004 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -12.248 flat angles C4'-P-C4' energy: -10.014 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -13.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -179.533307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.533307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.533307 (E_RNA) where: Base-Base interactions energy: -110.597 where: short stacking energy: -57.135 Base-Backbone interact. energy: -0.195 local terms energy: -68.740917 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -14.255 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: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -102.508388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.508388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.508388 (E_RNA) where: Base-Base interactions energy: -50.751 where: short stacking energy: -24.840 Base-Backbone interact. energy: -0.237 local terms energy: -51.520285 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -12.213 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -88.301262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.301262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.301262 (E_RNA) where: Base-Base interactions energy: -30.542 where: short stacking energy: -30.542 Base-Backbone interact. energy: -0.264 local terms energy: -57.495580 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -74.439826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.439826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.439826 (E_RNA) where: Base-Base interactions energy: -23.868 where: short stacking energy: -23.868 Base-Backbone interact. energy: -0.125 local terms energy: -50.446706 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: 0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -73.627072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.627072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.627072 (E_RNA) where: Base-Base interactions energy: -25.238 where: short stacking energy: -21.865 Base-Backbone interact. energy: 0.844 local terms energy: -49.232651 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -10.139 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: 0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -233.924526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.924526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.924526 (E_RNA) where: Base-Base interactions energy: -158.858 where: short stacking energy: -60.238 Base-Backbone interact. energy: -0.170 local terms energy: -74.896947 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -200.701296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.701296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.701296 (E_RNA) where: Base-Base interactions energy: -124.269 where: short stacking energy: -68.238 Base-Backbone interact. energy: -0.126 local terms energy: -76.306076 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -203.503427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.503427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.503427 (E_RNA) where: Base-Base interactions energy: -129.011 where: short stacking energy: -59.262 Base-Backbone interact. energy: 0.350 local terms energy: -74.843041 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -193.443446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.443446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.443446 (E_RNA) where: Base-Base interactions energy: -125.605 where: short stacking energy: -60.510 Base-Backbone interact. energy: -0.280 local terms energy: -67.558914 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -11.913 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -181.822983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.822983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.822983 (E_RNA) where: Base-Base interactions energy: -108.648 where: short stacking energy: -50.870 Base-Backbone interact. energy: -0.001 local terms energy: -73.174207 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -177.215072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.215072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.215072 (E_RNA) where: Base-Base interactions energy: -114.891 where: short stacking energy: -49.940 Base-Backbone interact. energy: 3.053 local terms energy: -65.376841 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -114.544878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.544878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.544878 (E_RNA) where: Base-Base interactions energy: -56.757 where: short stacking energy: -39.018 Base-Backbone interact. energy: 0.635 local terms energy: -58.422995 where: bonds (distance) C4'-P energy: -10.792 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -9.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -109.891233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.891233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.891233 (E_RNA) where: Base-Base interactions energy: -44.507 where: short stacking energy: -44.507 Base-Backbone interact. energy: -0.001 local terms energy: -65.383120 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -86.946334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.946334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.946334 (E_RNA) where: Base-Base interactions energy: -37.106 where: short stacking energy: -25.413 Base-Backbone interact. energy: 0.011 local terms energy: -49.851022 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -10.939 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -83.268593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.268593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.268593 (E_RNA) where: Base-Base interactions energy: -46.002 where: short stacking energy: -31.350 Base-Backbone interact. energy: 2.179 local terms energy: -39.445540 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -6.460 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: 0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -235.585540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.585540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.585540 (E_RNA) where: Base-Base interactions energy: -166.362 where: short stacking energy: -65.550 Base-Backbone interact. energy: -0.295 local terms energy: -68.928623 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -203.371351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.371351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.371351 (E_RNA) where: Base-Base interactions energy: -126.080 where: short stacking energy: -59.216 Base-Backbone interact. energy: -0.369 local terms energy: -76.922217 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -16.221 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: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -192.816025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.816025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.816025 (E_RNA) where: Base-Base interactions energy: -120.589 where: short stacking energy: -55.057 Base-Backbone interact. energy: -0.470 local terms energy: -71.757047 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -195.783480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.783480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.783480 (E_RNA) where: Base-Base interactions energy: -124.713 where: short stacking energy: -63.803 Base-Backbone interact. energy: -0.059 local terms energy: -71.011307 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -183.885542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.885542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.885542 (E_RNA) where: Base-Base interactions energy: -114.062 where: short stacking energy: -57.622 Base-Backbone interact. energy: -0.219 local terms energy: -69.604335 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -17.074 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: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -168.331398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.331398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.331398 (E_RNA) where: Base-Base interactions energy: -104.017 where: short stacking energy: -55.183 Base-Backbone interact. energy: -0.172 local terms energy: -64.142195 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -11.698 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: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -98.414802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.414802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.414802 (E_RNA) where: Base-Base interactions energy: -44.472 where: short stacking energy: -40.415 Base-Backbone interact. energy: -0.178 local terms energy: -53.764668 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -3.715 tors. eta vs tors. theta energy: -4.454 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: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -90.083776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.083776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.083776 (E_RNA) where: Base-Base interactions energy: -39.299 where: short stacking energy: -24.634 Base-Backbone interact. energy: -0.367 local terms energy: -50.417794 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -3.734 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -81.404716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.404716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.404716 (E_RNA) where: Base-Base interactions energy: -31.728 where: short stacking energy: -28.196 Base-Backbone interact. energy: -0.172 local terms energy: -49.505286 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: 0.115 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: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -89.941824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.941824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.941824 (E_RNA) where: Base-Base interactions energy: -49.214 where: short stacking energy: -20.905 Base-Backbone interact. energy: -0.474 local terms energy: -40.253339 where: bonds (distance) C4'-P energy: -7.850 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -9.788 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: 5.734 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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -235.937405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.937405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.937405 (E_RNA) where: Base-Base interactions energy: -160.542 where: short stacking energy: -63.142 Base-Backbone interact. energy: -0.048 local terms energy: -75.347229 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -202.957597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.957597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.957597 (E_RNA) where: Base-Base interactions energy: -135.080 where: short stacking energy: -62.933 Base-Backbone interact. energy: -0.382 local terms energy: -67.495887 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -13.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -205.337257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.337257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.337257 (E_RNA) where: Base-Base interactions energy: -131.637 where: short stacking energy: -60.820 Base-Backbone interact. energy: -0.004 local terms energy: -73.696212 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -196.102392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.102392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.102392 (E_RNA) where: Base-Base interactions energy: -124.337 where: short stacking energy: -61.274 Base-Backbone interact. energy: -0.182 local terms energy: -71.583373 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -15.185 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: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -194.080484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.080484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.080484 (E_RNA) where: Base-Base interactions energy: -126.817 where: short stacking energy: -59.766 Base-Backbone interact. energy: -0.332 local terms energy: -66.931504 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -11.854 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -15.626 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: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -142.792021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.792021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.792021 (E_RNA) where: Base-Base interactions energy: -73.012 where: short stacking energy: -42.556 Base-Backbone interact. energy: -0.080 local terms energy: -69.700013 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -6.303 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: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -98.664575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.664575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.664575 (E_RNA) where: Base-Base interactions energy: -46.230 where: short stacking energy: -25.784 Base-Backbone interact. energy: -1.512 local terms energy: -50.921880 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -9.991 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: 0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -91.259541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.259541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.259541 (E_RNA) where: Base-Base interactions energy: -46.819 where: short stacking energy: -27.269 Base-Backbone interact. energy: -0.847 local terms energy: -43.593711 where: bonds (distance) C4'-P energy: -8.416 bonds (distance) P-C4' energy: -12.135 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -1.329 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: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -82.546093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.546093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.546093 (E_RNA) where: Base-Base interactions energy: -33.928 where: short stacking energy: -31.963 Base-Backbone interact. energy: -0.248 local terms energy: -48.369760 where: bonds (distance) C4'-P energy: -9.828 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -5.135 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: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -74.722993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.722993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.722993 (E_RNA) where: Base-Base interactions energy: -22.580 where: short stacking energy: -22.580 Base-Backbone interact. energy: 0.224 local terms energy: -52.366667 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -2.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -238.135595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.135595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.135595 (E_RNA) where: Base-Base interactions energy: -155.709 where: short stacking energy: -69.864 Base-Backbone interact. energy: -1.031 local terms energy: -81.395132 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -20.371 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: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -208.062069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.062069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.062069 (E_RNA) where: Base-Base interactions energy: -133.476 where: short stacking energy: -69.941 Base-Backbone interact. energy: -0.327 local terms energy: -74.259019 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -201.803908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.803908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.803908 (E_RNA) where: Base-Base interactions energy: -125.623 where: short stacking energy: -57.269 Base-Backbone interact. energy: -0.314 local terms energy: -75.866748 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -191.751530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.751530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.751530 (E_RNA) where: Base-Base interactions energy: -114.249 where: short stacking energy: -57.333 Base-Backbone interact. energy: -0.029 local terms energy: -77.473788 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -193.443177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.443177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.443177 (E_RNA) where: Base-Base interactions energy: -119.804 where: short stacking energy: -61.485 Base-Backbone interact. energy: -0.019 local terms energy: -73.620697 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -146.842175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.842175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.842175 (E_RNA) where: Base-Base interactions energy: -80.724 where: short stacking energy: -39.326 Base-Backbone interact. energy: -0.046 local terms energy: -66.072977 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -105.352714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.352714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.352714 (E_RNA) where: Base-Base interactions energy: -47.287 where: short stacking energy: -46.430 Base-Backbone interact. energy: -0.185 local terms energy: -57.881189 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -11.947 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -11.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -95.745140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.745140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.745140 (E_RNA) where: Base-Base interactions energy: -36.573 where: short stacking energy: -35.499 Base-Backbone interact. energy: -0.185 local terms energy: -58.986416 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -3.835 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: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -90.464427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.464427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.464427 (E_RNA) where: Base-Base interactions energy: -39.813 where: short stacking energy: -33.233 Base-Backbone interact. energy: -0.121 local terms energy: -50.530845 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -9.765 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -72.926390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.926390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.926390 (E_RNA) where: Base-Base interactions energy: -26.514 where: short stacking energy: -23.809 Base-Backbone interact. energy: 1.035 local terms energy: -47.447323 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -9.501 flat angles P-C4'-P energy: -6.315 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: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -208.992467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.992467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.992467 (E_RNA) where: Base-Base interactions energy: -130.077 where: short stacking energy: -67.262 Base-Backbone interact. energy: -0.010 local terms energy: -78.905440 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -234.978926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.978926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.978926 (E_RNA) where: Base-Base interactions energy: -160.716 where: short stacking energy: -62.947 Base-Backbone interact. energy: -0.080 local terms energy: -74.183227 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -17.182 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: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -194.495445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.495445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.495445 (E_RNA) where: Base-Base interactions energy: -125.128 where: short stacking energy: -50.832 Base-Backbone interact. energy: -0.382 local terms energy: -68.985225 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -7.126 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: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -181.003096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.003096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.003096 (E_RNA) where: Base-Base interactions energy: -108.932 where: short stacking energy: -50.415 Base-Backbone interact. energy: -0.692 local terms energy: -71.379229 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -10.293 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: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -190.140231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.140231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.140231 (E_RNA) where: Base-Base interactions energy: -120.212 where: short stacking energy: -59.384 Base-Backbone interact. energy: -0.128 local terms energy: -69.800431 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -18.198 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: 334 Temperature: 1.150000 Total energy: -149.638840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.638840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.638840 (E_RNA) where: Base-Base interactions energy: -88.633 where: short stacking energy: -54.173 Base-Backbone interact. energy: -0.053 local terms energy: -60.953416 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -10.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -114.881071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.881071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.881071 (E_RNA) where: Base-Base interactions energy: -50.307 where: short stacking energy: -48.537 Base-Backbone interact. energy: -0.056 local terms energy: -64.517890 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -11.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -87.182386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.182386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.182386 (E_RNA) where: Base-Base interactions energy: -28.790 where: short stacking energy: -28.790 Base-Backbone interact. energy: -0.007 local terms energy: -58.384931 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -5.297 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: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -82.813627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.813627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.813627 (E_RNA) where: Base-Base interactions energy: -34.090 where: short stacking energy: -32.139 Base-Backbone interact. energy: -0.178 local terms energy: -48.545401 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -8.315 flat angles C4'-P-C4' energy: -11.582 flat angles P-C4'-P energy: -8.606 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: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -82.070566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.070566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.070566 (E_RNA) where: Base-Base interactions energy: -34.664 where: short stacking energy: -26.620 Base-Backbone interact. energy: -0.604 local terms energy: -46.802661 where: bonds (distance) C4'-P energy: -9.932 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -2.347 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: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -204.264430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.264430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.264430 (E_RNA) where: Base-Base interactions energy: -130.032 where: short stacking energy: -65.432 Base-Backbone interact. energy: -0.089 local terms energy: -74.144211 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -231.961154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.961154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.961154 (E_RNA) where: Base-Base interactions energy: -158.653 where: short stacking energy: -63.280 Base-Backbone interact. energy: -0.196 local terms energy: -73.112540 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -197.784575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.784575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.784575 (E_RNA) where: Base-Base interactions energy: -121.591 where: short stacking energy: -67.101 Base-Backbone interact. energy: 0.056 local terms energy: -76.249597 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -190.246511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.246511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.246511 (E_RNA) where: Base-Base interactions energy: -127.813 where: short stacking energy: -63.020 Base-Backbone interact. energy: -0.038 local terms energy: -62.395776 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -13.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -195.799539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.799539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.799539 (E_RNA) where: Base-Base interactions energy: -124.934 where: short stacking energy: -61.939 Base-Backbone interact. energy: -0.234 local terms energy: -70.631892 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -11.512 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -106.303893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.303893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.303893 (E_RNA) where: Base-Base interactions energy: -51.716 where: short stacking energy: -33.032 Base-Backbone interact. energy: 0.140 local terms energy: -54.727763 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -4.313 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: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -144.473267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.473267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.473267 (E_RNA) where: Base-Base interactions energy: -84.876 where: short stacking energy: -52.080 Base-Backbone interact. energy: -0.065 local terms energy: -59.532084 where: bonds (distance) C4'-P energy: -9.964 bonds (distance) P-C4' energy: -11.361 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -11.220 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: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -84.404679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.404679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.404679 (E_RNA) where: Base-Base interactions energy: -41.420 where: short stacking energy: -27.091 Base-Backbone interact. energy: -0.114 local terms energy: -42.870602 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -7.335 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -1.790 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: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -85.933741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.933741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.933741 (E_RNA) where: Base-Base interactions energy: -38.311 where: short stacking energy: -27.340 Base-Backbone interact. energy: -0.106 local terms energy: -47.516417 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: 1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -83.134687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.134687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.134687 (E_RNA) where: Base-Base interactions energy: -34.003 where: short stacking energy: -34.003 Base-Backbone interact. energy: -0.308 local terms energy: -48.823981 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: -7.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -241.785820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.785820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.785820 (E_RNA) where: Base-Base interactions energy: -158.101 where: short stacking energy: -70.258 Base-Backbone interact. energy: 1.787 local terms energy: -85.471381 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -21.827 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: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -203.004500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.004500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.004500 (E_RNA) where: Base-Base interactions energy: -132.932 where: short stacking energy: -60.094 Base-Backbone interact. energy: -0.025 local terms energy: -70.047047 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -15.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -201.150450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.150450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.150450 (E_RNA) where: Base-Base interactions energy: -115.389 where: short stacking energy: -56.087 Base-Backbone interact. energy: -0.009 local terms energy: -85.752964 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -12.937 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: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -185.158091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.158091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.158091 (E_RNA) where: Base-Base interactions energy: -118.998 where: short stacking energy: -59.936 Base-Backbone interact. energy: -0.065 local terms energy: -66.095012 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -17.563 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: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -204.231064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.231064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.231064 (E_RNA) where: Base-Base interactions energy: -130.546 where: short stacking energy: -57.301 Base-Backbone interact. energy: -1.114 local terms energy: -72.571764 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -19.008 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -111.136002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.136002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.136002 (E_RNA) where: Base-Base interactions energy: -47.697 where: short stacking energy: -42.634 Base-Backbone interact. energy: -0.185 local terms energy: -63.253356 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -9.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -138.990057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.990057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.990057 (E_RNA) where: Base-Base interactions energy: -73.034 where: short stacking energy: -34.962 Base-Backbone interact. energy: -0.544 local terms energy: -65.412662 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -6.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -113.390685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.390685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.390685 (E_RNA) where: Base-Base interactions energy: -51.281 where: short stacking energy: -36.082 Base-Backbone interact. energy: -0.054 local terms energy: -62.056228 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -7.256 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: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -85.642127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.642127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.642127 (E_RNA) where: Base-Base interactions energy: -31.454 where: short stacking energy: -31.315 Base-Backbone interact. energy: -0.100 local terms energy: -54.087889 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -4.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -81.644416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.644416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.644416 (E_RNA) where: Base-Base interactions energy: -30.696 where: short stacking energy: -30.696 Base-Backbone interact. energy: -0.188 local terms energy: -50.760159 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -2.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -234.341710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.341710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.341710 (E_RNA) where: Base-Base interactions energy: -156.964 where: short stacking energy: -55.011 Base-Backbone interact. energy: -0.211 local terms energy: -77.166450 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -199.007646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.007646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.007646 (E_RNA) where: Base-Base interactions energy: -131.432 where: short stacking energy: -66.693 Base-Backbone interact. energy: -0.058 local terms energy: -67.516888 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -16.680 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: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -202.731286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.731286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.731286 (E_RNA) where: Base-Base interactions energy: -122.522 where: short stacking energy: -57.991 Base-Backbone interact. energy: -0.781 local terms energy: -79.428640 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -200.571414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.571414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.571414 (E_RNA) where: Base-Base interactions energy: -140.996 where: short stacking energy: -63.321 Base-Backbone interact. energy: -0.084 local terms energy: -59.491210 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -10.257 flat angles C4'-P-C4' energy: -9.669 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -195.132732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.132732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.132732 (E_RNA) where: Base-Base interactions energy: -126.146 where: short stacking energy: -61.108 Base-Backbone interact. energy: -0.026 local terms energy: -68.961373 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -133.630029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.630029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.630029 (E_RNA) where: Base-Base interactions energy: -80.295 where: short stacking energy: -39.970 Base-Backbone interact. energy: -0.149 local terms energy: -53.186322 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -3.878 tors. eta vs tors. theta energy: -5.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -126.548584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.548584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.548584 (E_RNA) where: Base-Base interactions energy: -61.947 where: short stacking energy: -35.168 Base-Backbone interact. energy: -0.248 local terms energy: -64.353889 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -104.467261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.467261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.467261 (E_RNA) where: Base-Base interactions energy: -44.729 where: short stacking energy: -42.620 Base-Backbone interact. energy: -0.237 local terms energy: -59.501337 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -86.647297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.647297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.647297 (E_RNA) where: Base-Base interactions energy: -36.509 where: short stacking energy: -18.607 Base-Backbone interact. energy: 0.845 local terms energy: -50.983309 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: 0.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -80.334899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.334899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.334899 (E_RNA) where: Base-Base interactions energy: -30.312 where: short stacking energy: -21.906 Base-Backbone interact. energy: -0.243 local terms energy: -49.779099 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: -0.580 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: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -232.261306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.261306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.261306 (E_RNA) where: Base-Base interactions energy: -156.985 where: short stacking energy: -52.985 Base-Backbone interact. energy: -1.041 local terms energy: -74.235118 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -17.288 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: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -205.232396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.232396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.232396 (E_RNA) where: Base-Base interactions energy: -139.633 where: short stacking energy: -61.196 Base-Backbone interact. energy: -0.002 local terms energy: -65.597709 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -15.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -199.636843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.636843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.636843 (E_RNA) where: Base-Base interactions energy: -130.897 where: short stacking energy: -59.860 Base-Backbone interact. energy: -0.122 local terms energy: -68.618279 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -14.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -191.870386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.870386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.870386 (E_RNA) where: Base-Base interactions energy: -128.651 where: short stacking energy: -65.054 Base-Backbone interact. energy: -0.004 local terms energy: -63.215131 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -16.891 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: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -185.935618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.935618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.935618 (E_RNA) where: Base-Base interactions energy: -118.898 where: short stacking energy: -61.026 Base-Backbone interact. energy: -1.704 local terms energy: -65.333152 where: bonds (distance) C4'-P energy: -10.083 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -15.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -145.417251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.417251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.417251 (E_RNA) where: Base-Base interactions energy: -82.528 where: short stacking energy: -41.830 Base-Backbone interact. energy: -1.155 local terms energy: -61.734488 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -130.004186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.004186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.004186 (E_RNA) where: Base-Base interactions energy: -77.965 where: short stacking energy: -42.473 Base-Backbone interact. energy: -0.165 local terms energy: -51.874663 where: bonds (distance) C4'-P energy: -11.111 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -96.244520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.244520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.244520 (E_RNA) where: Base-Base interactions energy: -37.995 where: short stacking energy: -37.995 Base-Backbone interact. energy: -0.044 local terms energy: -58.205577 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -103.907350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.907350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.907350 (E_RNA) where: Base-Base interactions energy: -54.566 where: short stacking energy: -30.034 Base-Backbone interact. energy: -0.760 local terms energy: -48.580840 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -10.422 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -6.332 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: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -95.709315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.709315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.709315 (E_RNA) where: Base-Base interactions energy: -40.288 where: short stacking energy: -36.552 Base-Backbone interact. energy: -0.154 local terms energy: -55.268020 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -9.892 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -5.443 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: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -236.829490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.829490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.829490 (E_RNA) where: Base-Base interactions energy: -155.879 where: short stacking energy: -63.306 Base-Backbone interact. energy: -0.422 local terms energy: -80.527855 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -211.841638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.841638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.841638 (E_RNA) where: Base-Base interactions energy: -138.129 where: short stacking energy: -61.441 Base-Backbone interact. energy: -0.011 local terms energy: -73.702093 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -15.962 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: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -202.819888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.819888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.819888 (E_RNA) where: Base-Base interactions energy: -133.288 where: short stacking energy: -61.138 Base-Backbone interact. energy: -0.973 local terms energy: -68.559399 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -185.627969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.627969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.627969 (E_RNA) where: Base-Base interactions energy: -110.515 where: short stacking energy: -59.766 Base-Backbone interact. energy: 0.037 local terms energy: -75.149420 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -18.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -176.797983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.797983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.797983 (E_RNA) where: Base-Base interactions energy: -112.431 where: short stacking energy: -55.106 Base-Backbone interact. energy: -0.145 local terms energy: -64.221640 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -14.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -95.384409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.384409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.384409 (E_RNA) where: Base-Base interactions energy: -37.275 where: short stacking energy: -36.593 Base-Backbone interact. energy: -0.600 local terms energy: -57.508930 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -173.738359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.738359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.738359 (E_RNA) where: Base-Base interactions energy: -108.885 where: short stacking energy: -57.425 Base-Backbone interact. energy: -0.128 local terms energy: -64.724772 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -90.660085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.660085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.660085 (E_RNA) where: Base-Base interactions energy: -38.827 where: short stacking energy: -38.827 Base-Backbone interact. energy: -0.090 local terms energy: -51.743060 where: bonds (distance) C4'-P energy: -9.089 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -9.788 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -8.564 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: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -89.660289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.660289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.660289 (E_RNA) where: Base-Base interactions energy: -29.667 where: short stacking energy: -21.605 Base-Backbone interact. energy: 1.573 local terms energy: -61.565553 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -93.452217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.452217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.452217 (E_RNA) where: Base-Base interactions energy: -42.763 where: short stacking energy: -40.401 Base-Backbone interact. energy: -0.164 local terms energy: -50.525920 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -9.111 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -9.099 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: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -239.089946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.089946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.089946 (E_RNA) where: Base-Base interactions energy: -164.095 where: short stacking energy: -60.912 Base-Backbone interact. energy: -0.243 local terms energy: -74.752049 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -212.678219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.678219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.678219 (E_RNA) where: Base-Base interactions energy: -132.802 where: short stacking energy: -71.416 Base-Backbone interact. energy: -0.001 local terms energy: -79.874351 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -11.727 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -200.410698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.410698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.410698 (E_RNA) where: Base-Base interactions energy: -125.991 where: short stacking energy: -62.727 Base-Backbone interact. energy: -0.084 local terms energy: -74.335423 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -196.332274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.332274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.332274 (E_RNA) where: Base-Base interactions energy: -124.371 where: short stacking energy: -48.892 Base-Backbone interact. energy: -0.008 local terms energy: -71.953503 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -14.132 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: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -186.972941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.972941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.972941 (E_RNA) where: Base-Base interactions energy: -122.518 where: short stacking energy: -54.818 Base-Backbone interact. energy: -0.054 local terms energy: -64.400932 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -11.646 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -98.120706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.120706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.120706 (E_RNA) where: Base-Base interactions energy: -43.064 where: short stacking energy: -39.341 Base-Backbone interact. energy: -0.545 local terms energy: -54.511603 where: bonds (distance) C4'-P energy: -6.106 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -7.211 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: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -104.279662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.279662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.279662 (E_RNA) where: Base-Base interactions energy: -52.830 where: short stacking energy: -28.322 Base-Backbone interact. energy: -1.441 local terms energy: -50.008701 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -0.718 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: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -136.090225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.090225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.090225 (E_RNA) where: Base-Base interactions energy: -82.426 where: short stacking energy: -47.202 Base-Backbone interact. energy: -0.020 local terms energy: -53.643928 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -5.015 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -91.436717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.436717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.436717 (E_RNA) where: Base-Base interactions energy: -38.084 where: short stacking energy: -30.639 Base-Backbone interact. energy: -0.214 local terms energy: -53.139024 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -8.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -86.912238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.912238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.912238 (E_RNA) where: Base-Base interactions energy: -33.952 where: short stacking energy: -26.775 Base-Backbone interact. energy: -0.724 local terms energy: -52.236190 where: bonds (distance) C4'-P energy: -9.150 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -236.877934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.877934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.877934 (E_RNA) where: Base-Base interactions energy: -160.269 where: short stacking energy: -58.011 Base-Backbone interact. energy: -0.082 local terms energy: -76.526212 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -17.226 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: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -217.420896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.420896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.420896 (E_RNA) where: Base-Base interactions energy: -135.319 where: short stacking energy: -76.429 Base-Backbone interact. energy: -0.039 local terms energy: -82.062604 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -198.308474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.308474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.308474 (E_RNA) where: Base-Base interactions energy: -125.267 where: short stacking energy: -59.352 Base-Backbone interact. energy: -0.003 local terms energy: -73.038563 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -16.464 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: 341 Temperature: 1.050000 Total energy: -182.177567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.177567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.177567 (E_RNA) where: Base-Base interactions energy: -115.058 where: short stacking energy: -56.204 Base-Backbone interact. energy: -0.059 local terms energy: -67.060690 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -15.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -181.777151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.777151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.777151 (E_RNA) where: Base-Base interactions energy: -120.472 where: short stacking energy: -57.970 Base-Backbone interact. energy: -0.002 local terms energy: -61.303134 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -5.849 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -16.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -96.971297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.971297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.971297 (E_RNA) where: Base-Base interactions energy: -42.386 where: short stacking energy: -29.707 Base-Backbone interact. energy: -0.211 local terms energy: -54.374119 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -2.288 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: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -102.998896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.998896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.998896 (E_RNA) where: Base-Base interactions energy: -48.209 where: short stacking energy: -28.144 Base-Backbone interact. energy: 0.440 local terms energy: -55.230094 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -5.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -167.724479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.724479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.724479 (E_RNA) where: Base-Base interactions energy: -102.948 where: short stacking energy: -43.785 Base-Backbone interact. energy: -0.058 local terms energy: -64.718179 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -11.294 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: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -80.828800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.828800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.828800 (E_RNA) where: Base-Base interactions energy: -28.691 where: short stacking energy: -25.449 Base-Backbone interact. energy: 0.217 local terms energy: -52.355004 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -9.021 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -72.543464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.543464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.543464 (E_RNA) where: Base-Base interactions energy: -26.934 where: short stacking energy: -22.011 Base-Backbone interact. energy: -0.189 local terms energy: -45.420307 where: bonds (distance) C4'-P energy: -11.020 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: 1.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -236.895720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.895720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.895720 (E_RNA) where: Base-Base interactions energy: -163.734 where: short stacking energy: -68.916 Base-Backbone interact. energy: -0.178 local terms energy: -72.983845 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -216.358332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.358332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.358332 (E_RNA) where: Base-Base interactions energy: -135.714 where: short stacking energy: -68.286 Base-Backbone interact. energy: -0.015 local terms energy: -80.629837 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -20.498 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: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -207.057977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.057977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.057977 (E_RNA) where: Base-Base interactions energy: -135.703 where: short stacking energy: -66.136 Base-Backbone interact. energy: -0.777 local terms energy: -70.577461 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -202.921391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.921391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.921391 (E_RNA) where: Base-Base interactions energy: -131.809 where: short stacking energy: -62.145 Base-Backbone interact. energy: -0.863 local terms energy: -70.248891 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -17.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -194.270158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.270158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.270158 (E_RNA) where: Base-Base interactions energy: -119.893 where: short stacking energy: -55.749 Base-Backbone interact. energy: -0.627 local terms energy: -73.750135 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -123.250984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.250984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.250984 (E_RNA) where: Base-Base interactions energy: -62.037 where: short stacking energy: -39.307 Base-Backbone interact. energy: -0.068 local terms energy: -61.146001 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -2.981 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: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -182.464311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.464311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.464311 (E_RNA) where: Base-Base interactions energy: -108.161 where: short stacking energy: -55.347 Base-Backbone interact. energy: -0.396 local terms energy: -73.906861 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -15.282 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: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -106.211055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.211055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.211055 (E_RNA) where: Base-Base interactions energy: -59.844 where: short stacking energy: -31.506 Base-Backbone interact. energy: -0.108 local terms energy: -46.259261 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -11.107 flat angles P-C4'-P energy: -2.921 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: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -92.218871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.218871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.218871 (E_RNA) where: Base-Base interactions energy: -42.081 where: short stacking energy: -36.274 Base-Backbone interact. energy: -1.023 local terms energy: -49.114879 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -7.189 flat angles P-C4'-P energy: -8.074 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: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -81.904511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.904511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.904511 (E_RNA) where: Base-Base interactions energy: -38.671 where: short stacking energy: -29.690 Base-Backbone interact. energy: -0.686 local terms energy: -42.547500 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -12.447 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -1.707 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: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -235.996517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.996517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.996517 (E_RNA) where: Base-Base interactions energy: -163.263 where: short stacking energy: -67.130 Base-Backbone interact. energy: 1.034 local terms energy: -73.767656 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -214.646926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.646926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.646926 (E_RNA) where: Base-Base interactions energy: -133.302 where: short stacking energy: -63.794 Base-Backbone interact. energy: -0.095 local terms energy: -81.250251 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -198.285824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.285824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.285824 (E_RNA) where: Base-Base interactions energy: -129.606 where: short stacking energy: -53.067 Base-Backbone interact. energy: -0.117 local terms energy: -68.562900 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -194.140468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.140468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.140468 (E_RNA) where: Base-Base interactions energy: -124.901 where: short stacking energy: -57.934 Base-Backbone interact. energy: -0.080 local terms energy: -69.158868 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -15.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -187.887651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.887651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.887651 (E_RNA) where: Base-Base interactions energy: -118.559 where: short stacking energy: -56.768 Base-Backbone interact. energy: -0.030 local terms energy: -69.298146 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -7.915 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: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -179.270957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.270957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.270957 (E_RNA) where: Base-Base interactions energy: -111.724 where: short stacking energy: -48.426 Base-Backbone interact. energy: -0.115 local terms energy: -67.431407 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -11.269 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -93.231053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.231053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.231053 (E_RNA) where: Base-Base interactions energy: -40.353 where: short stacking energy: -29.294 Base-Backbone interact. energy: 0.099 local terms energy: -52.977228 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -92.703025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.703025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.703025 (E_RNA) where: Base-Base interactions energy: -32.989 where: short stacking energy: -27.392 Base-Backbone interact. energy: -0.893 local terms energy: -58.821412 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -4.099 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: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -81.993883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.993883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.993883 (E_RNA) where: Base-Base interactions energy: -31.796 where: short stacking energy: -22.740 Base-Backbone interact. energy: -0.405 local terms energy: -49.792073 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -3.649 tors. eta vs tors. theta energy: -0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -80.263917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.263917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.263917 (E_RNA) where: Base-Base interactions energy: -34.605 where: short stacking energy: -29.238 Base-Backbone interact. energy: 0.823 local terms energy: -46.482397 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -8.888 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -2.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -238.993401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.993401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.993401 (E_RNA) where: Base-Base interactions energy: -164.270 where: short stacking energy: -68.773 Base-Backbone interact. energy: -0.895 local terms energy: -73.828164 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -236.921906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.921906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.921906 (E_RNA) where: Base-Base interactions energy: -166.822 where: short stacking energy: -65.125 Base-Backbone interact. energy: -0.208 local terms energy: -69.891570 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -203.449164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.449164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.449164 (E_RNA) where: Base-Base interactions energy: -126.977 where: short stacking energy: -62.313 Base-Backbone interact. energy: 0.506 local terms energy: -76.978484 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -18.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -195.387417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.387417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.387417 (E_RNA) where: Base-Base interactions energy: -120.076 where: short stacking energy: -58.402 Base-Backbone interact. energy: 0.579 local terms energy: -75.890773 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -171.436365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.436365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.436365 (E_RNA) where: Base-Base interactions energy: -100.973 where: short stacking energy: -63.124 Base-Backbone interact. energy: -0.769 local terms energy: -69.694081 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -11.392 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -14.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -196.380661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.380661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.380661 (E_RNA) where: Base-Base interactions energy: -128.008 where: short stacking energy: -56.592 Base-Backbone interact. energy: -1.028 local terms energy: -67.344886 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -12.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -92.581881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.581881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.581881 (E_RNA) where: Base-Base interactions energy: -46.667 where: short stacking energy: -29.012 Base-Backbone interact. energy: -0.283 local terms energy: -45.632535 where: bonds (distance) C4'-P energy: -9.634 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -9.558 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -99.554874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.554874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.554874 (E_RNA) where: Base-Base interactions energy: -52.078 where: short stacking energy: -23.809 Base-Backbone interact. energy: -0.162 local terms energy: -47.314817 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -3.822 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: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -77.845941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.845941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.845941 (E_RNA) where: Base-Base interactions energy: -33.892 where: short stacking energy: -25.036 Base-Backbone interact. energy: 0.629 local terms energy: -44.583170 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -7.348 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -89.654374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.654374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.654374 (E_RNA) where: Base-Base interactions energy: -40.434 where: short stacking energy: -38.279 Base-Backbone interact. energy: -0.103 local terms energy: -49.117448 where: bonds (distance) C4'-P energy: -8.381 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -4.522 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -235.931371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.931371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.931371 (E_RNA) where: Base-Base interactions energy: -159.173 where: short stacking energy: -60.731 Base-Backbone interact. energy: -0.103 local terms energy: -76.655559 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -18.946 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: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -228.810631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.810631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.810631 (E_RNA) where: Base-Base interactions energy: -159.925 where: short stacking energy: -65.715 Base-Backbone interact. energy: -0.187 local terms energy: -68.698495 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -11.122 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -16.263 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: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -189.511569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.511569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.511569 (E_RNA) where: Base-Base interactions energy: -119.824 where: short stacking energy: -53.896 Base-Backbone interact. energy: -1.085 local terms energy: -68.603029 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -190.239894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.239894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.239894 (E_RNA) where: Base-Base interactions energy: -123.686 where: short stacking energy: -62.484 Base-Backbone interact. energy: -0.001 local terms energy: -66.553571 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -12.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -185.148722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.148722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.148722 (E_RNA) where: Base-Base interactions energy: -122.871 where: short stacking energy: -54.669 Base-Backbone interact. energy: -0.298 local terms energy: -61.979602 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -9.788 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -181.977931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.977931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.977931 (E_RNA) where: Base-Base interactions energy: -131.782 where: short stacking energy: -63.465 Base-Backbone interact. energy: -0.004 local terms energy: -50.192502 where: bonds (distance) C4'-P energy: -9.621 bonds (distance) P-C4' energy: -12.080 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -2.053 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -95.437672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.437672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.437672 (E_RNA) where: Base-Base interactions energy: -46.526 where: short stacking energy: -30.290 Base-Backbone interact. energy: 0.704 local terms energy: -49.615266 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -10.440 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -108.537620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.537620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.537620 (E_RNA) where: Base-Base interactions energy: -52.935 where: short stacking energy: -32.981 Base-Backbone interact. energy: 0.870 local terms energy: -56.472442 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -10.190 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -87.176470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.176470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.176470 (E_RNA) where: Base-Base interactions energy: -44.192 where: short stacking energy: -25.969 Base-Backbone interact. energy: -1.031 local terms energy: -41.953115 where: bonds (distance) C4'-P energy: -7.515 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: 0.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -76.624647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.624647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.624647 (E_RNA) where: Base-Base interactions energy: -26.981 where: short stacking energy: -26.981 Base-Backbone interact. energy: -0.103 local terms energy: -49.540227 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -0.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -235.214880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.214880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.214880 (E_RNA) where: Base-Base interactions energy: -158.674 where: short stacking energy: -63.677 Base-Backbone interact. energy: -0.024 local terms energy: -76.517496 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -238.932911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.932911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.932911 (E_RNA) where: Base-Base interactions energy: -169.599 where: short stacking energy: -67.574 Base-Backbone interact. energy: 0.131 local terms energy: -69.465509 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -11.466 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -5.271 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: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -195.351264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.351264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.351264 (E_RNA) where: Base-Base interactions energy: -124.691 where: short stacking energy: -61.777 Base-Backbone interact. energy: -0.006 local terms energy: -70.654773 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -13.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -184.570547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.570547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.570547 (E_RNA) where: Base-Base interactions energy: -113.781 where: short stacking energy: -61.232 Base-Backbone interact. energy: -0.252 local terms energy: -70.537217 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -161.661043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.661043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.661043 (E_RNA) where: Base-Base interactions energy: -98.444 where: short stacking energy: -40.415 Base-Backbone interact. energy: -0.255 local terms energy: -62.962004 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -178.261028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.261028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.261028 (E_RNA) where: Base-Base interactions energy: -113.893 where: short stacking energy: -57.519 Base-Backbone interact. energy: 0.198 local terms energy: -64.566310 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -9.057 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -15.583 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: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -99.081816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.081816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.081816 (E_RNA) where: Base-Base interactions energy: -40.755 where: short stacking energy: -37.666 Base-Backbone interact. energy: -0.072 local terms energy: -58.254904 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -96.709171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.709171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.709171 (E_RNA) where: Base-Base interactions energy: -40.099 where: short stacking energy: -40.099 Base-Backbone interact. energy: -0.004 local terms energy: -56.606412 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -10.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -85.084191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.084191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.084191 (E_RNA) where: Base-Base interactions energy: -39.029 where: short stacking energy: -29.323 Base-Backbone interact. energy: -0.168 local terms energy: -45.887266 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -4.539 tors. eta vs tors. theta energy: -1.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -77.346273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.346273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.346273 (E_RNA) where: Base-Base interactions energy: -35.255 where: short stacking energy: -27.219 Base-Backbone interact. energy: -0.207 local terms energy: -41.884291 where: bonds (distance) C4'-P energy: -8.739 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -5.944 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -4.589 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: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -231.609614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.609614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.609614 (E_RNA) where: Base-Base interactions energy: -154.669 where: short stacking energy: -51.927 Base-Backbone interact. energy: -0.239 local terms energy: -76.701049 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -228.243286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.243286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.243286 (E_RNA) where: Base-Base interactions energy: -158.872 where: short stacking energy: -65.601 Base-Backbone interact. energy: -0.069 local terms energy: -69.302339 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -202.909315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.909315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.909315 (E_RNA) where: Base-Base interactions energy: -135.117 where: short stacking energy: -64.080 Base-Backbone interact. energy: -0.010 local terms energy: -67.782005 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -10.529 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -17.201 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: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -197.914669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.914669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.914669 (E_RNA) where: Base-Base interactions energy: -119.161 where: short stacking energy: -62.680 Base-Backbone interact. energy: -0.003 local terms energy: -78.749959 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -21.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -182.219362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.219362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.219362 (E_RNA) where: Base-Base interactions energy: -115.302 where: short stacking energy: -54.047 Base-Backbone interact. energy: -0.008 local terms energy: -66.909719 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -12.599 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -15.065 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: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -111.335209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.335209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.335209 (E_RNA) where: Base-Base interactions energy: -61.577 where: short stacking energy: -40.689 Base-Backbone interact. energy: -0.852 local terms energy: -48.906152 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -9.711 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -6.014 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: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -167.358400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.358400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.358400 (E_RNA) where: Base-Base interactions energy: -105.259 where: short stacking energy: -48.570 Base-Backbone interact. energy: -0.182 local terms energy: -61.917482 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -99.976234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.976234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.976234 (E_RNA) where: Base-Base interactions energy: -40.633 where: short stacking energy: -40.347 Base-Backbone interact. energy: -0.262 local terms energy: -59.081621 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -3.676 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: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -76.238721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.238721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.238721 (E_RNA) where: Base-Base interactions energy: -24.575 where: short stacking energy: -20.338 Base-Backbone interact. energy: -0.242 local terms energy: -51.421465 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -0.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -78.787031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.787031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.787031 (E_RNA) where: Base-Base interactions energy: -27.865 where: short stacking energy: -26.369 Base-Backbone interact. energy: 0.427 local terms energy: -51.349156 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -10.927 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -8.609 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: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -240.522546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.522546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.522546 (E_RNA) where: Base-Base interactions energy: -163.825 where: short stacking energy: -58.640 Base-Backbone interact. energy: -0.112 local terms energy: -76.586065 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -18.301 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: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -235.727297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.727297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.727297 (E_RNA) where: Base-Base interactions energy: -167.878 where: short stacking energy: -61.303 Base-Backbone interact. energy: -0.152 local terms energy: -67.697316 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -193.256505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.256505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.256505 (E_RNA) where: Base-Base interactions energy: -119.465 where: short stacking energy: -63.972 Base-Backbone interact. energy: -0.016 local terms energy: -73.775825 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -16.717 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: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -199.010722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.010722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.010722 (E_RNA) where: Base-Base interactions energy: -126.401 where: short stacking energy: -59.405 Base-Backbone interact. energy: -0.009 local terms energy: -72.601420 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -17.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -193.046253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.046253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.046253 (E_RNA) where: Base-Base interactions energy: -123.717 where: short stacking energy: -65.419 Base-Backbone interact. energy: -0.870 local terms energy: -68.459074 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -9.906 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -103.363219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.363219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.363219 (E_RNA) where: Base-Base interactions energy: -44.110 where: short stacking energy: -35.158 Base-Backbone interact. energy: -0.032 local terms energy: -59.221445 where: bonds (distance) C4'-P energy: -10.395 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -5.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -153.784651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.784651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.784651 (E_RNA) where: Base-Base interactions energy: -96.169 where: short stacking energy: -57.513 Base-Backbone interact. energy: -0.238 local terms energy: -57.377870 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -9.497 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -7.724 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: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -94.043671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.043671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.043671 (E_RNA) where: Base-Base interactions energy: -39.908 where: short stacking energy: -39.908 Base-Backbone interact. energy: -0.011 local terms energy: -54.124794 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -8.597 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -8.862 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: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -94.055198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.055198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.055198 (E_RNA) where: Base-Base interactions energy: -43.656 where: short stacking energy: -24.741 Base-Backbone interact. energy: -0.091 local terms energy: -50.308066 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -88.818509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.818509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.818509 (E_RNA) where: Base-Base interactions energy: -38.645 where: short stacking energy: -38.645 Base-Backbone interact. energy: 1.608 local terms energy: -51.781308 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: 0.535 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: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -236.610372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.610372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.610372 (E_RNA) where: Base-Base interactions energy: -160.775 where: short stacking energy: -60.440 Base-Backbone interact. energy: -0.101 local terms energy: -75.734492 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -17.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -242.573848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.573848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.573848 (E_RNA) where: Base-Base interactions energy: -165.253 where: short stacking energy: -66.003 Base-Backbone interact. energy: -0.094 local terms energy: -77.226489 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -209.000647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.000647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.000647 (E_RNA) where: Base-Base interactions energy: -122.915 where: short stacking energy: -61.380 Base-Backbone interact. energy: -0.510 local terms energy: -85.575979 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -21.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -192.814703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.814703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.814703 (E_RNA) where: Base-Base interactions energy: -117.751 where: short stacking energy: -60.836 Base-Backbone interact. energy: -0.002 local terms energy: -75.061505 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -21.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -199.604835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.604835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.604835 (E_RNA) where: Base-Base interactions energy: -122.641 where: short stacking energy: -52.376 Base-Backbone interact. energy: -0.204 local terms energy: -76.759737 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -11.154 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: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -175.397944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.397944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.397944 (E_RNA) where: Base-Base interactions energy: -112.633 where: short stacking energy: -60.854 Base-Backbone interact. energy: -0.030 local terms energy: -62.735065 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -10.914 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -84.120224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.120224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.120224 (E_RNA) where: Base-Base interactions energy: -35.687 where: short stacking energy: -33.626 Base-Backbone interact. energy: -0.102 local terms energy: -48.330401 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -8.790 flat angles C4'-P-C4' energy: -9.123 flat angles P-C4'-P energy: -10.894 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: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -92.843690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.843690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.843690 (E_RNA) where: Base-Base interactions energy: -38.166 where: short stacking energy: -25.476 Base-Backbone interact. energy: -0.265 local terms energy: -54.412983 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -1.912 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: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -106.321945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.321945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.321945 (E_RNA) where: Base-Base interactions energy: -52.470 where: short stacking energy: -29.190 Base-Backbone interact. energy: -0.322 local terms energy: -53.529423 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -3.250 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: 349 Temperature: 1.350000 Total energy: -91.603297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.603297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.603297 (E_RNA) where: Base-Base interactions energy: -29.776 where: short stacking energy: -29.776 Base-Backbone interact. energy: -0.072 local terms energy: -61.755380 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -9.821 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: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -232.506233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.506233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.506233 (E_RNA) where: Base-Base interactions energy: -156.205 where: short stacking energy: -59.430 Base-Backbone interact. energy: -0.281 local terms energy: -76.019877 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -233.268855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.268855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.268855 (E_RNA) where: Base-Base interactions energy: -162.717 where: short stacking energy: -64.807 Base-Backbone interact. energy: -0.410 local terms energy: -70.142093 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -5.095 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -210.381831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.381831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.381831 (E_RNA) where: Base-Base interactions energy: -129.828 where: short stacking energy: -62.196 Base-Backbone interact. energy: -0.182 local terms energy: -80.371863 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -195.089864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.089864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.089864 (E_RNA) where: Base-Base interactions energy: -127.901 where: short stacking energy: -61.122 Base-Backbone interact. energy: -0.343 local terms energy: -66.846032 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -192.878459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.878459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.878459 (E_RNA) where: Base-Base interactions energy: -118.605 where: short stacking energy: -60.502 Base-Backbone interact. energy: -0.154 local terms energy: -74.119482 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -17.177 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: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -183.959537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.959537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.959537 (E_RNA) where: Base-Base interactions energy: -115.744 where: short stacking energy: -61.998 Base-Backbone interact. energy: -0.002 local terms energy: -68.213946 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -10.182 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -94.363645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.363645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.363645 (E_RNA) where: Base-Base interactions energy: -35.831 where: short stacking energy: -30.536 Base-Backbone interact. energy: -0.188 local terms energy: -58.344401 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -3.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -97.672125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.672125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.672125 (E_RNA) where: Base-Base interactions energy: -49.728 where: short stacking energy: -39.848 Base-Backbone interact. energy: -0.157 local terms energy: -47.786943 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -91.289639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.289639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.289639 (E_RNA) where: Base-Base interactions energy: -30.050 where: short stacking energy: -26.405 Base-Backbone interact. energy: -0.061 local terms energy: -61.178571 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -85.563303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.563303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.563303 (E_RNA) where: Base-Base interactions energy: -50.049 where: short stacking energy: -34.692 Base-Backbone interact. energy: -0.127 local terms energy: -35.387700 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -10.203 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -1.171 tors. eta vs tors. theta energy: 0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -240.755044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.755044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.755044 (E_RNA) where: Base-Base interactions energy: -159.433 where: short stacking energy: -54.772 Base-Backbone interact. energy: -0.275 local terms energy: -81.047225 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -23.024 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: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -235.706523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.706523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.706523 (E_RNA) where: Base-Base interactions energy: -162.379 where: short stacking energy: -61.296 Base-Backbone interact. energy: -0.221 local terms energy: -73.106296 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -213.044522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.044522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.044522 (E_RNA) where: Base-Base interactions energy: -132.932 where: short stacking energy: -65.131 Base-Backbone interact. energy: -0.003 local terms energy: -80.110011 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -192.908971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.908971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.908971 (E_RNA) where: Base-Base interactions energy: -116.752 where: short stacking energy: -59.219 Base-Backbone interact. energy: -0.014 local terms energy: -76.142705 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -16.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -187.445474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.445474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.445474 (E_RNA) where: Base-Base interactions energy: -123.340 where: short stacking energy: -62.908 Base-Backbone interact. energy: -0.584 local terms energy: -63.520955 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -6.608 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -177.969976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.969976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.969976 (E_RNA) where: Base-Base interactions energy: -107.404 where: short stacking energy: -58.323 Base-Backbone interact. energy: -0.086 local terms energy: -70.479480 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -94.586758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.586758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.586758 (E_RNA) where: Base-Base interactions energy: -47.972 where: short stacking energy: -38.537 Base-Backbone interact. energy: -0.164 local terms energy: -46.450551 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -3.002 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -86.387960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.387960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.387960 (E_RNA) where: Base-Base interactions energy: -39.412 where: short stacking energy: -34.338 Base-Backbone interact. energy: -0.252 local terms energy: -46.724116 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -3.309 tors. eta vs tors. theta energy: -3.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -82.889014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.889014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.889014 (E_RNA) where: Base-Base interactions energy: -43.807 where: short stacking energy: -25.122 Base-Backbone interact. energy: -0.040 local terms energy: -39.041951 where: bonds (distance) C4'-P energy: -6.952 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -7.827 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -84.198706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.198706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.198706 (E_RNA) where: Base-Base interactions energy: -34.352 where: short stacking energy: -28.439 Base-Backbone interact. energy: -0.385 local terms energy: -49.461701 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -9.563 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: 2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -242.509495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.509495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.509495 (E_RNA) where: Base-Base interactions energy: -163.546 where: short stacking energy: -60.200 Base-Backbone interact. energy: -0.264 local terms energy: -78.698737 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -232.833097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.833097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.833097 (E_RNA) where: Base-Base interactions energy: -155.977 where: short stacking energy: -66.202 Base-Backbone interact. energy: -0.116 local terms energy: -76.740225 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -203.824587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.824587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.824587 (E_RNA) where: Base-Base interactions energy: -133.374 where: short stacking energy: -61.906 Base-Backbone interact. energy: -0.146 local terms energy: -70.305072 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -11.268 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -194.032319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.032319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.032319 (E_RNA) where: Base-Base interactions energy: -113.881 where: short stacking energy: -55.287 Base-Backbone interact. energy: 0.063 local terms energy: -80.214601 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -181.067737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.067737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.067737 (E_RNA) where: Base-Base interactions energy: -117.645 where: short stacking energy: -55.121 Base-Backbone interact. energy: -0.444 local terms energy: -62.978491 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -176.347012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.347012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.347012 (E_RNA) where: Base-Base interactions energy: -110.070 where: short stacking energy: -47.943 Base-Backbone interact. energy: -0.116 local terms energy: -66.161701 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -14.535 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: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -136.336888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.336888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.336888 (E_RNA) where: Base-Base interactions energy: -80.488 where: short stacking energy: -32.778 Base-Backbone interact. energy: -0.246 local terms energy: -55.602766 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -6.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -88.985358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.985358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.985358 (E_RNA) where: Base-Base interactions energy: -40.730 where: short stacking energy: -29.621 Base-Backbone interact. energy: -0.135 local terms energy: -48.120189 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -10.947 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -91.140928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.140928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.140928 (E_RNA) where: Base-Base interactions energy: -37.991 where: short stacking energy: -37.991 Base-Backbone interact. energy: -0.219 local terms energy: -52.931702 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -75.251559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.251559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.251559 (E_RNA) where: Base-Base interactions energy: -22.014 where: short stacking energy: -19.900 Base-Backbone interact. energy: -0.122 local terms energy: -53.115940 where: bonds (distance) C4'-P energy: -10.733 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -1.437 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: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -242.077292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.077292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.077292 (E_RNA) where: Base-Base interactions energy: -169.088 where: short stacking energy: -66.640 Base-Backbone interact. energy: -0.691 local terms energy: -72.298259 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -15.849 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: 353 Temperature: 0.950000 Total energy: -234.297168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.297168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.297168 (E_RNA) where: Base-Base interactions energy: -161.065 where: short stacking energy: -64.909 Base-Backbone interact. energy: -0.478 local terms energy: -72.754363 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -19.846 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: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -196.389708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.389708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.389708 (E_RNA) where: Base-Base interactions energy: -116.591 where: short stacking energy: -59.397 Base-Backbone interact. energy: -0.035 local terms energy: -79.763678 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -17.231 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: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -195.028630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.028630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.028630 (E_RNA) where: Base-Base interactions energy: -124.102 where: short stacking energy: -57.896 Base-Backbone interact. energy: -0.000 local terms energy: -70.926011 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -7.335 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: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -185.717601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.717601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.717601 (E_RNA) where: Base-Base interactions energy: -119.643 where: short stacking energy: -59.584 Base-Backbone interact. energy: -0.040 local terms energy: -66.033788 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -13.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -174.504162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.504162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.504162 (E_RNA) where: Base-Base interactions energy: -107.213 where: short stacking energy: -62.384 Base-Backbone interact. energy: -0.041 local terms energy: -67.250085 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -10.715 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -18.134 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: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -122.601888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.601888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.601888 (E_RNA) where: Base-Base interactions energy: -64.536 where: short stacking energy: -41.780 Base-Backbone interact. energy: -0.071 local terms energy: -57.995333 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -7.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -92.320962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.320962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.320962 (E_RNA) where: Base-Base interactions energy: -35.904 where: short stacking energy: -35.353 Base-Backbone interact. energy: -0.167 local terms energy: -56.249862 where: bonds (distance) C4'-P energy: -7.784 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -6.747 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: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -79.046860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.046860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.046860 (E_RNA) where: Base-Base interactions energy: -22.450 where: short stacking energy: -22.450 Base-Backbone interact. energy: -0.152 local terms energy: -56.445126 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: 2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -97.440514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.440514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.440514 (E_RNA) where: Base-Base interactions energy: -48.585 where: short stacking energy: -26.762 Base-Backbone interact. energy: -0.342 local terms energy: -48.513636 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -10.528 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -238.065428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.065428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.065428 (E_RNA) where: Base-Base interactions energy: -168.779 where: short stacking energy: -65.447 Base-Backbone interact. energy: -0.089 local terms energy: -69.197503 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -3.997 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: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -239.798929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.798929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.798929 (E_RNA) where: Base-Base interactions energy: -168.389 where: short stacking energy: -63.314 Base-Backbone interact. energy: -0.178 local terms energy: -71.231289 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -4.163 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: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -205.031713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.031713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.031713 (E_RNA) where: Base-Base interactions energy: -136.652 where: short stacking energy: -63.061 Base-Backbone interact. energy: -0.044 local terms energy: -68.336082 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -190.337292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.337292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.337292 (E_RNA) where: Base-Base interactions energy: -115.915 where: short stacking energy: -53.625 Base-Backbone interact. energy: -0.033 local terms energy: -74.389601 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -17.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -180.780013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.780013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.780013 (E_RNA) where: Base-Base interactions energy: -115.839 where: short stacking energy: -57.751 Base-Backbone interact. energy: -0.004 local terms energy: -64.937195 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -146.434346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.434346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.434346 (E_RNA) where: Base-Base interactions energy: -82.383 where: short stacking energy: -43.367 Base-Backbone interact. energy: -0.315 local terms energy: -63.735807 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -11.148 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -8.012 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: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -136.546012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.546012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.546012 (E_RNA) where: Base-Base interactions energy: -74.003 where: short stacking energy: -40.121 Base-Backbone interact. energy: -1.053 local terms energy: -61.490556 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -10.718 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -8.434 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: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -93.479922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.479922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.479922 (E_RNA) where: Base-Base interactions energy: -49.923 where: short stacking energy: -28.562 Base-Backbone interact. energy: 0.782 local terms energy: -44.339140 where: bonds (distance) C4'-P energy: -10.074 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: 4.319 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: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -82.921418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.921418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.921418 (E_RNA) where: Base-Base interactions energy: -42.144 where: short stacking energy: -20.616 Base-Backbone interact. energy: -0.082 local terms energy: -40.695771 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -10.412 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -4.099 tors. eta vs tors. theta energy: 0.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -87.737172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.737172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.737172 (E_RNA) where: Base-Base interactions energy: -36.609 where: short stacking energy: -36.609 Base-Backbone interact. energy: -0.112 local terms energy: -51.016005 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -241.199016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.199016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.199016 (E_RNA) where: Base-Base interactions energy: -158.962 where: short stacking energy: -59.238 Base-Backbone interact. energy: -1.469 local terms energy: -80.768230 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -20.243 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: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -235.880193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.880193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.880193 (E_RNA) where: Base-Base interactions energy: -162.329 where: short stacking energy: -63.544 Base-Backbone interact. energy: 3.820 local terms energy: -77.370973 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -204.681644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.681644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.681644 (E_RNA) where: Base-Base interactions energy: -136.429 where: short stacking energy: -71.350 Base-Backbone interact. energy: -0.077 local terms energy: -68.176093 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -9.220 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -195.508157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.508157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.508157 (E_RNA) where: Base-Base interactions energy: -131.701 where: short stacking energy: -58.269 Base-Backbone interact. energy: -0.568 local terms energy: -63.239018 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -11.621 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: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -182.558715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.558715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.558715 (E_RNA) where: Base-Base interactions energy: -118.934 where: short stacking energy: -54.794 Base-Backbone interact. energy: -0.223 local terms energy: -63.401881 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -12.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -159.324412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.324412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.324412 (E_RNA) where: Base-Base interactions energy: -99.184 where: short stacking energy: -50.914 Base-Backbone interact. energy: 0.652 local terms energy: -60.792571 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -112.909493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.909493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.909493 (E_RNA) where: Base-Base interactions energy: -63.622 where: short stacking energy: -31.985 Base-Backbone interact. energy: 0.513 local terms energy: -49.801217 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -10.661 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -100.010178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.010178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.010178 (E_RNA) where: Base-Base interactions energy: -51.360 where: short stacking energy: -32.200 Base-Backbone interact. energy: 2.111 local terms energy: -50.761314 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: 1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -83.217832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.217832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.217832 (E_RNA) where: Base-Base interactions energy: -36.713 where: short stacking energy: -33.984 Base-Backbone interact. energy: -0.180 local terms energy: -46.324696 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -9.029 flat angles C4'-P-C4' energy: -10.747 flat angles P-C4'-P energy: -9.177 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: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -75.733886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.733886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.733886 (E_RNA) where: Base-Base interactions energy: -28.712 where: short stacking energy: -19.163 Base-Backbone interact. energy: -0.450 local terms energy: -46.571484 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: 2.120 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: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -236.565566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.565566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.565566 (E_RNA) where: Base-Base interactions energy: -157.188 where: short stacking energy: -61.608 Base-Backbone interact. energy: -0.488 local terms energy: -78.890075 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -19.762 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: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -236.858887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.858887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.858887 (E_RNA) where: Base-Base interactions energy: -163.631 where: short stacking energy: -63.409 Base-Backbone interact. energy: -0.094 local terms energy: -73.134315 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -10.961 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -16.894 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: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -193.535480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.535480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.535480 (E_RNA) where: Base-Base interactions energy: -118.256 where: short stacking energy: -50.800 Base-Backbone interact. energy: -0.035 local terms energy: -75.244358 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -187.015295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.015295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.015295 (E_RNA) where: Base-Base interactions energy: -116.085 where: short stacking energy: -60.970 Base-Backbone interact. energy: -0.062 local terms energy: -70.868515 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -10.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -180.332423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.332423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.332423 (E_RNA) where: Base-Base interactions energy: -116.508 where: short stacking energy: -50.104 Base-Backbone interact. energy: -0.517 local terms energy: -63.307501 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -4.750 tors. eta vs tors. theta energy: -12.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -160.764356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.764356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.764356 (E_RNA) where: Base-Base interactions energy: -92.381 where: short stacking energy: -54.826 Base-Backbone interact. energy: -0.004 local terms energy: -68.379609 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -15.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -125.824783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.824783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.824783 (E_RNA) where: Base-Base interactions energy: -54.132 where: short stacking energy: -30.966 Base-Backbone interact. energy: -0.016 local terms energy: -71.676285 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -6.140 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: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -85.920113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.920113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.920113 (E_RNA) where: Base-Base interactions energy: -31.270 where: short stacking energy: -23.454 Base-Backbone interact. energy: -0.135 local terms energy: -54.515546 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -5.634 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -99.935728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.935728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.935728 (E_RNA) where: Base-Base interactions energy: -48.167 where: short stacking energy: -34.599 Base-Backbone interact. energy: -0.037 local terms energy: -51.731962 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -4.436 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: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -90.161115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.161115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.161115 (E_RNA) where: Base-Base interactions energy: -41.147 where: short stacking energy: -39.404 Base-Backbone interact. energy: -0.095 local terms energy: -48.919593 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -0.393 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: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -238.806916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.806916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.806916 (E_RNA) where: Base-Base interactions energy: -162.089 where: short stacking energy: -64.743 Base-Backbone interact. energy: -0.550 local terms energy: -76.167976 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -225.447555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.447555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.447555 (E_RNA) where: Base-Base interactions energy: -153.500 where: short stacking energy: -60.929 Base-Backbone interact. energy: -0.911 local terms energy: -71.036394 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -204.504474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.504474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.504474 (E_RNA) where: Base-Base interactions energy: -132.954 where: short stacking energy: -63.935 Base-Backbone interact. energy: -0.768 local terms energy: -70.782777 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -12.628 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -16.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -190.832886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.832886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.832886 (E_RNA) where: Base-Base interactions energy: -121.004 where: short stacking energy: -56.271 Base-Backbone interact. energy: -0.004 local terms energy: -69.825033 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -195.015748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.015748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.015748 (E_RNA) where: Base-Base interactions energy: -119.905 where: short stacking energy: -57.781 Base-Backbone interact. energy: 1.433 local terms energy: -76.543606 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -163.807508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.807508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.807508 (E_RNA) where: Base-Base interactions energy: -105.090 where: short stacking energy: -46.948 Base-Backbone interact. energy: -0.125 local terms energy: -58.592427 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -12.533 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: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -177.743158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.743158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.743158 (E_RNA) where: Base-Base interactions energy: -109.891 where: short stacking energy: -58.744 Base-Backbone interact. energy: -0.016 local terms energy: -67.835598 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -13.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -83.791313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.791313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.791313 (E_RNA) where: Base-Base interactions energy: -38.907 where: short stacking energy: -34.068 Base-Backbone interact. energy: -0.765 local terms energy: -44.119231 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -11.878 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: 0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -80.040515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.040515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.040515 (E_RNA) where: Base-Base interactions energy: -29.719 where: short stacking energy: -15.920 Base-Backbone interact. energy: -0.614 local terms energy: -49.707583 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: 0.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -85.832388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.832388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.832388 (E_RNA) where: Base-Base interactions energy: -30.074 where: short stacking energy: -30.074 Base-Backbone interact. energy: -0.197 local terms energy: -55.560967 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -3.408 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: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -239.482867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.482867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.482867 (E_RNA) where: Base-Base interactions energy: -156.714 where: short stacking energy: -57.860 Base-Backbone interact. energy: -0.652 local terms energy: -82.116354 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -238.200928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.200928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.200928 (E_RNA) where: Base-Base interactions energy: -163.659 where: short stacking energy: -64.780 Base-Backbone interact. energy: -0.054 local terms energy: -74.488691 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -17.802 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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -204.844029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.844029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.844029 (E_RNA) where: Base-Base interactions energy: -131.107 where: short stacking energy: -66.289 Base-Backbone interact. energy: 0.204 local terms energy: -73.941365 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -9.877 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -16.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -194.454605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.454605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.454605 (E_RNA) where: Base-Base interactions energy: -123.688 where: short stacking energy: -58.118 Base-Backbone interact. energy: -0.025 local terms energy: -70.741595 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -14.667 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: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -179.350548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.350548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.350548 (E_RNA) where: Base-Base interactions energy: -112.946 where: short stacking energy: -52.916 Base-Backbone interact. energy: -0.186 local terms energy: -66.218056 where: bonds (distance) C4'-P energy: -8.761 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -17.051 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: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -174.300353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.300353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.300353 (E_RNA) where: Base-Base interactions energy: -109.833 where: short stacking energy: -51.251 Base-Backbone interact. energy: -0.015 local terms energy: -64.452962 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -163.194560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.194560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.194560 (E_RNA) where: Base-Base interactions energy: -92.844 where: short stacking energy: -46.555 Base-Backbone interact. energy: -0.177 local terms energy: -70.173325 where: bonds (distance) C4'-P energy: -11.237 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -12.963 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: 358 Temperature: 1.250000 Total energy: -91.949731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.949731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.949731 (E_RNA) where: Base-Base interactions energy: -36.587 where: short stacking energy: -33.472 Base-Backbone interact. energy: -0.287 local terms energy: -55.076049 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -10.453 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -90.183374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.183374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.183374 (E_RNA) where: Base-Base interactions energy: -37.318 where: short stacking energy: -17.711 Base-Backbone interact. energy: -0.356 local terms energy: -52.508831 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: 3.652 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: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -79.276624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.276624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.276624 (E_RNA) where: Base-Base interactions energy: -33.075 where: short stacking energy: -30.871 Base-Backbone interact. energy: -0.118 local terms energy: -46.083943 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -10.926 flat angles C4'-P-C4' energy: -7.135 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -5.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -234.801160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.801160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.801160 (E_RNA) where: Base-Base interactions energy: -150.710 where: short stacking energy: -66.284 Base-Backbone interact. energy: -0.128 local terms energy: -83.962882 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -239.789928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.789928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.789928 (E_RNA) where: Base-Base interactions energy: -166.411 where: short stacking energy: -66.491 Base-Backbone interact. energy: -0.111 local terms energy: -73.267513 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -199.961726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.961726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.961726 (E_RNA) where: Base-Base interactions energy: -124.277 where: short stacking energy: -63.194 Base-Backbone interact. energy: -0.035 local terms energy: -75.649998 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -9.450 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: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -199.248561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.248561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.248561 (E_RNA) where: Base-Base interactions energy: -126.553 where: short stacking energy: -65.000 Base-Backbone interact. energy: -0.022 local terms energy: -72.673519 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -186.264017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.264017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.264017 (E_RNA) where: Base-Base interactions energy: -116.750 where: short stacking energy: -48.120 Base-Backbone interact. energy: -0.076 local terms energy: -69.437852 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -12.832 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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -180.251056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.251056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.251056 (E_RNA) where: Base-Base interactions energy: -113.646 where: short stacking energy: -43.174 Base-Backbone interact. energy: -1.346 local terms energy: -65.259364 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -107.392863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.392863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.392863 (E_RNA) where: Base-Base interactions energy: -49.875 where: short stacking energy: -27.945 Base-Backbone interact. energy: -0.064 local terms energy: -57.453862 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -10.416 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -88.587334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.587334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.587334 (E_RNA) where: Base-Base interactions energy: -36.008 where: short stacking energy: -26.029 Base-Backbone interact. energy: -0.339 local terms energy: -52.240347 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: 0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -79.273515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.273515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.273515 (E_RNA) where: Base-Base interactions energy: -45.007 where: short stacking energy: -29.337 Base-Backbone interact. energy: -0.093 local terms energy: -34.174328 where: bonds (distance) C4'-P energy: -5.184 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: 2.113 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: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -83.062772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.062772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.062772 (E_RNA) where: Base-Base interactions energy: -30.784 where: short stacking energy: -29.016 Base-Backbone interact. energy: -0.464 local terms energy: -51.815029 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -3.371 tors. eta vs tors. theta energy: -1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -237.589072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.589072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.589072 (E_RNA) where: Base-Base interactions energy: -161.402 where: short stacking energy: -66.431 Base-Backbone interact. energy: -0.153 local terms energy: -76.033740 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -11.817 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -19.171 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: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -228.694997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.694997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.694997 (E_RNA) where: Base-Base interactions energy: -160.355 where: short stacking energy: -61.102 Base-Backbone interact. energy: -0.507 local terms energy: -67.832615 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -9.293 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -18.234 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: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -199.221264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.221264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.221264 (E_RNA) where: Base-Base interactions energy: -123.958 where: short stacking energy: -54.695 Base-Backbone interact. energy: -0.208 local terms energy: -75.055088 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -191.321511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.321511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.321511 (E_RNA) where: Base-Base interactions energy: -120.581 where: short stacking energy: -58.360 Base-Backbone interact. energy: -0.059 local terms energy: -70.681247 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -14.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -183.193262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.193262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.193262 (E_RNA) where: Base-Base interactions energy: -113.861 where: short stacking energy: -48.791 Base-Backbone interact. energy: -0.469 local terms energy: -68.863430 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -179.914696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.914696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.914696 (E_RNA) where: Base-Base interactions energy: -116.240 where: short stacking energy: -52.453 Base-Backbone interact. energy: -0.069 local terms energy: -63.605748 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -13.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -117.201765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.201765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.201765 (E_RNA) where: Base-Base interactions energy: -63.315 where: short stacking energy: -29.734 Base-Backbone interact. energy: -0.191 local terms energy: -53.695543 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -8.178 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -2.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -81.065869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.065869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.065869 (E_RNA) where: Base-Base interactions energy: -36.185 where: short stacking energy: -18.101 Base-Backbone interact. energy: -0.182 local terms energy: -44.698637 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: 5.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -88.938823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.938823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.938823 (E_RNA) where: Base-Base interactions energy: -36.596 where: short stacking energy: -25.954 Base-Backbone interact. energy: 0.259 local terms energy: -52.601935 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -7.327 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -6.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -89.103667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.103667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.103667 (E_RNA) where: Base-Base interactions energy: -37.322 where: short stacking energy: -34.828 Base-Backbone interact. energy: -0.186 local terms energy: -51.596191 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -239.549677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.549677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.549677 (E_RNA) where: Base-Base interactions energy: -161.351 where: short stacking energy: -63.623 Base-Backbone interact. energy: -0.406 local terms energy: -77.792126 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -234.452562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.452562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.452562 (E_RNA) where: Base-Base interactions energy: -164.919 where: short stacking energy: -59.342 Base-Backbone interact. energy: -0.099 local terms energy: -69.434537 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -193.152893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.152893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.152893 (E_RNA) where: Base-Base interactions energy: -117.357 where: short stacking energy: -57.801 Base-Backbone interact. energy: 0.268 local terms energy: -76.064155 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -16.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -203.065539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.065539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.065539 (E_RNA) where: Base-Base interactions energy: -138.831 where: short stacking energy: -63.473 Base-Backbone interact. energy: -0.010 local terms energy: -64.224580 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: -17.463 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: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -197.886221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.886221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.886221 (E_RNA) where: Base-Base interactions energy: -136.247 where: short stacking energy: -60.767 Base-Backbone interact. energy: -0.226 local terms energy: -61.413415 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -10.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -119.254240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.254240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.254240 (E_RNA) where: Base-Base interactions energy: -63.916 where: short stacking energy: -39.040 Base-Backbone interact. energy: 1.078 local terms energy: -56.416533 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -178.034848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.034848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.034848 (E_RNA) where: Base-Base interactions energy: -107.790 where: short stacking energy: -50.043 Base-Backbone interact. energy: -0.002 local terms energy: -70.242742 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -9.819 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: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -100.770521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.770521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.770521 (E_RNA) where: Base-Base interactions energy: -37.411 where: short stacking energy: -37.411 Base-Backbone interact. energy: -0.029 local terms energy: -63.330326 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -6.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -88.586397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.586397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.586397 (E_RNA) where: Base-Base interactions energy: -42.011 where: short stacking energy: -29.373 Base-Backbone interact. energy: -0.108 local terms energy: -46.467149 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -10.765 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -4.422 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: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -77.511233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.511233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.511233 (E_RNA) where: Base-Base interactions energy: -29.696 where: short stacking energy: -20.022 Base-Backbone interact. energy: -0.055 local terms energy: -47.760860 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: 2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -233.556369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.556369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.556369 (E_RNA) where: Base-Base interactions energy: -163.369 where: short stacking energy: -70.520 Base-Backbone interact. energy: -0.224 local terms energy: -69.963030 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -15.649 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: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -232.289281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.289281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.289281 (E_RNA) where: Base-Base interactions energy: -158.985 where: short stacking energy: -65.976 Base-Backbone interact. energy: -0.115 local terms energy: -73.188837 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -205.440891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.440891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.440891 (E_RNA) where: Base-Base interactions energy: -129.855 where: short stacking energy: -69.192 Base-Backbone interact. energy: -0.018 local terms energy: -75.567199 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -16.512 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: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -186.411088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.411088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.411088 (E_RNA) where: Base-Base interactions energy: -117.997 where: short stacking energy: -53.613 Base-Backbone interact. energy: -0.285 local terms energy: -68.129136 where: bonds (distance) C4'-P energy: -9.927 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -15.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -119.368863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.368863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.368863 (E_RNA) where: Base-Base interactions energy: -64.962 where: short stacking energy: -44.004 Base-Backbone interact. energy: -0.417 local terms energy: -53.989217 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -9.383 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -10.167 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: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -196.845299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.845299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.845299 (E_RNA) where: Base-Base interactions energy: -127.963 where: short stacking energy: -56.616 Base-Backbone interact. energy: -0.206 local terms energy: -68.677027 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -13.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -171.780298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.780298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.780298 (E_RNA) where: Base-Base interactions energy: -108.621 where: short stacking energy: -51.529 Base-Backbone interact. energy: -0.098 local terms energy: -63.060719 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -7.914 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -17.369 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: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -89.602552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.602552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.602552 (E_RNA) where: Base-Base interactions energy: -31.532 where: short stacking energy: -29.675 Base-Backbone interact. energy: -0.218 local terms energy: -57.852861 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: -4.723 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: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -89.912707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.912707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.912707 (E_RNA) where: Base-Base interactions energy: -37.150 where: short stacking energy: -24.956 Base-Backbone interact. energy: -0.304 local terms energy: -52.459179 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -10.938 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: 0.922 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: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -75.452397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.452397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.452397 (E_RNA) where: Base-Base interactions energy: -27.240 where: short stacking energy: -26.273 Base-Backbone interact. energy: -0.213 local terms energy: -47.999396 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -8.408 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -245.997976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.997976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.997976 (E_RNA) where: Base-Base interactions energy: -169.177 where: short stacking energy: -64.664 Base-Backbone interact. energy: -0.112 local terms energy: -76.709622 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -17.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -219.122748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.122748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.122748 (E_RNA) where: Base-Base interactions energy: -138.803 where: short stacking energy: -70.275 Base-Backbone interact. energy: -0.005 local terms energy: -80.314122 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -21.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -232.986304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.986304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.986304 (E_RNA) where: Base-Base interactions energy: -161.327 where: short stacking energy: -63.228 Base-Backbone interact. energy: -0.126 local terms energy: -71.533144 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -16.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -201.225340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.225340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.225340 (E_RNA) where: Base-Base interactions energy: -123.489 where: short stacking energy: -63.775 Base-Backbone interact. energy: -0.023 local terms energy: -77.713252 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -18.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -111.363454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.363454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.363454 (E_RNA) where: Base-Base interactions energy: -53.970 where: short stacking energy: -41.141 Base-Backbone interact. energy: -0.039 local terms energy: -57.354575 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -189.149153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.149153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.149153 (E_RNA) where: Base-Base interactions energy: -129.033 where: short stacking energy: -56.125 Base-Backbone interact. energy: -0.035 local terms energy: -60.080665 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -10.275 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: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -180.546032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.546032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.546032 (E_RNA) where: Base-Base interactions energy: -118.347 where: short stacking energy: -53.077 Base-Backbone interact. energy: 0.344 local terms energy: -62.542453 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -91.543005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.543005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.543005 (E_RNA) where: Base-Base interactions energy: -32.460 where: short stacking energy: -32.460 Base-Backbone interact. energy: -0.066 local terms energy: -59.017499 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -4.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -78.349314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.349314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.349314 (E_RNA) where: Base-Base interactions energy: -35.082 where: short stacking energy: -35.082 Base-Backbone interact. energy: 0.841 local terms energy: -44.108534 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -6.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -90.635820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.635820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.635820 (E_RNA) where: Base-Base interactions energy: -29.809 where: short stacking energy: -31.209 Base-Backbone interact. energy: -0.115 local terms energy: -60.711393 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -4.687 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: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -238.635083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.635083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.635083 (E_RNA) where: Base-Base interactions energy: -169.361 where: short stacking energy: -62.671 Base-Backbone interact. energy: 0.141 local terms energy: -69.414961 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -210.993968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.993968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.993968 (E_RNA) where: Base-Base interactions energy: -134.875 where: short stacking energy: -71.410 Base-Backbone interact. energy: -0.112 local terms energy: -76.006748 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -2.950 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -232.700718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.700718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.700718 (E_RNA) where: Base-Base interactions energy: -158.288 where: short stacking energy: -61.324 Base-Backbone interact. energy: -0.121 local terms energy: -74.291765 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -201.887408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.887408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.887408 (E_RNA) where: Base-Base interactions energy: -128.068 where: short stacking energy: -61.809 Base-Backbone interact. energy: -0.006 local terms energy: -73.812782 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -172.194876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.194876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.194876 (E_RNA) where: Base-Base interactions energy: -99.993 where: short stacking energy: -39.450 Base-Backbone interact. energy: -0.742 local terms energy: -71.458959 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -13.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -108.884374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.884374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.884374 (E_RNA) where: Base-Base interactions energy: -46.066 where: short stacking energy: -41.218 Base-Backbone interact. energy: -0.065 local terms energy: -62.753362 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -10.897 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: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -97.166656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.166656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.166656 (E_RNA) where: Base-Base interactions energy: -42.741 where: short stacking energy: -36.947 Base-Backbone interact. energy: -1.076 local terms energy: -53.349541 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -11.382 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -138.951431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.951431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.951431 (E_RNA) where: Base-Base interactions energy: -86.493 where: short stacking energy: -39.020 Base-Backbone interact. energy: -0.366 local terms energy: -52.092856 where: bonds (distance) C4'-P energy: -6.990 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -5.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -84.774800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.774800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.774800 (E_RNA) where: Base-Base interactions energy: -34.171 where: short stacking energy: -22.986 Base-Backbone interact. energy: -0.058 local terms energy: -50.545550 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -11.132 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -84.233381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.233381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.233381 (E_RNA) where: Base-Base interactions energy: -42.050 where: short stacking energy: -23.456 Base-Backbone interact. energy: -0.181 local terms energy: -42.002369 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -2.286 tors. eta vs tors. theta energy: 4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -234.193727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.193727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.193727 (E_RNA) where: Base-Base interactions energy: -152.215 where: short stacking energy: -60.547 Base-Backbone interact. energy: -0.730 local terms energy: -81.248415 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -18.273 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: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -232.427527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.427527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.427527 (E_RNA) where: Base-Base interactions energy: -156.734 where: short stacking energy: -60.718 Base-Backbone interact. energy: -0.077 local terms energy: -75.616161 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -198.944014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.944014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.944014 (E_RNA) where: Base-Base interactions energy: -121.407 where: short stacking energy: -60.633 Base-Backbone interact. energy: -0.002 local terms energy: -77.534947 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -11.356 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -184.798561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.798561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.798561 (E_RNA) where: Base-Base interactions energy: -119.735 where: short stacking energy: -51.114 Base-Backbone interact. energy: -1.070 local terms energy: -63.993501 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -168.625959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.625959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.625959 (E_RNA) where: Base-Base interactions energy: -112.116 where: short stacking energy: -35.812 Base-Backbone interact. energy: -0.052 local terms energy: -56.458035 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -5.712 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: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -100.333314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.333314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.333314 (E_RNA) where: Base-Base interactions energy: -39.836 where: short stacking energy: -38.983 Base-Backbone interact. energy: -0.247 local terms energy: -60.250725 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -1.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -131.247315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.247315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.247315 (E_RNA) where: Base-Base interactions energy: -78.532 where: short stacking energy: -35.641 Base-Backbone interact. energy: -0.144 local terms energy: -52.571869 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -12.314 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -5.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -139.092884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.092884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.092884 (E_RNA) where: Base-Base interactions energy: -82.153 where: short stacking energy: -39.482 Base-Backbone interact. energy: -0.277 local terms energy: -56.663035 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -9.541 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: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -125.267531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.267531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.267531 (E_RNA) where: Base-Base interactions energy: -70.661 where: short stacking energy: -34.297 Base-Backbone interact. energy: -0.096 local terms energy: -54.510206 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -9.958 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -2.071 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: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -92.379332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.379332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.379332 (E_RNA) where: Base-Base interactions energy: -36.181 where: short stacking energy: -31.799 Base-Backbone interact. energy: 1.155 local terms energy: -57.353530 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -10.813 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -233.456156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.456156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.456156 (E_RNA) where: Base-Base interactions energy: -155.764 where: short stacking energy: -66.710 Base-Backbone interact. energy: 0.439 local terms energy: -78.131726 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -234.601728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.601728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.601728 (E_RNA) where: Base-Base interactions energy: -168.588 where: short stacking energy: -68.685 Base-Backbone interact. energy: -0.116 local terms energy: -65.897907 where: bonds (distance) C4'-P energy: -9.345 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -192.336179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.336179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.336179 (E_RNA) where: Base-Base interactions energy: -119.313 where: short stacking energy: -61.406 Base-Backbone interact. energy: -0.002 local terms energy: -73.021610 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -14.735 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: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -192.858370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.858370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.858370 (E_RNA) where: Base-Base interactions energy: -126.779 where: short stacking energy: -55.226 Base-Backbone interact. energy: -0.002 local terms energy: -66.077059 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -177.954128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.954128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.954128 (E_RNA) where: Base-Base interactions energy: -124.649 where: short stacking energy: -43.138 Base-Backbone interact. energy: 0.376 local terms energy: -53.680780 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -5.561 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: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -92.792720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.792720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.792720 (E_RNA) where: Base-Base interactions energy: -38.342 where: short stacking energy: -38.342 Base-Backbone interact. energy: -0.384 local terms energy: -54.066521 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: 0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -157.746629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.746629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.746629 (E_RNA) where: Base-Base interactions energy: -95.702 where: short stacking energy: -50.163 Base-Backbone interact. energy: -0.150 local terms energy: -61.894798 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -9.755 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -9.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -102.967015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.967015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.967015 (E_RNA) where: Base-Base interactions energy: -56.279 where: short stacking energy: -35.312 Base-Backbone interact. energy: -0.128 local terms energy: -46.560232 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: 2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -108.188022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.188022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.188022 (E_RNA) where: Base-Base interactions energy: -58.683 where: short stacking energy: -32.914 Base-Backbone interact. energy: -0.065 local terms energy: -49.440151 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -4.040 tors. eta vs tors. theta energy: 1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -101.802745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.802745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.802745 (E_RNA) where: Base-Base interactions energy: -38.728 where: short stacking energy: -35.716 Base-Backbone interact. energy: -0.076 local terms energy: -62.998996 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -8.667 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: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -236.192507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.192507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.192507 (E_RNA) where: Base-Base interactions energy: -158.582 where: short stacking energy: -59.098 Base-Backbone interact. energy: -0.172 local terms energy: -77.438366 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -234.916642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.916642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.916642 (E_RNA) where: Base-Base interactions energy: -153.393 where: short stacking energy: -59.296 Base-Backbone interact. energy: -0.022 local terms energy: -81.501998 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -18.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -195.917618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.917618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.917618 (E_RNA) where: Base-Base interactions energy: -121.564 where: short stacking energy: -55.546 Base-Backbone interact. energy: -0.225 local terms energy: -74.128624 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -14.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -181.809371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.809371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.809371 (E_RNA) where: Base-Base interactions energy: -118.781 where: short stacking energy: -49.178 Base-Backbone interact. energy: 1.014 local terms energy: -64.042383 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -12.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -184.343040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.343040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.343040 (E_RNA) where: Base-Base interactions energy: -111.686 where: short stacking energy: -51.111 Base-Backbone interact. energy: -0.001 local terms energy: -72.656260 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -16.915 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: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -166.007484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.007484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.007484 (E_RNA) where: Base-Base interactions energy: -101.906 where: short stacking energy: -52.979 Base-Backbone interact. energy: -0.249 local terms energy: -63.852077 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -10.607 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -13.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -105.200097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.200097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.200097 (E_RNA) where: Base-Base interactions energy: -41.364 where: short stacking energy: -41.364 Base-Backbone interact. energy: -0.132 local terms energy: -63.703547 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -118.721474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.721474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.721474 (E_RNA) where: Base-Base interactions energy: -63.390 where: short stacking energy: -29.637 Base-Backbone interact. energy: 0.334 local terms energy: -55.665576 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -2.745 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: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -81.310315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.310315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.310315 (E_RNA) where: Base-Base interactions energy: -29.216 where: short stacking energy: -29.216 Base-Backbone interact. energy: -0.376 local terms energy: -51.718744 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: 0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -87.628688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.628688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.628688 (E_RNA) where: Base-Base interactions energy: -27.154 where: short stacking energy: -21.686 Base-Backbone interact. energy: -0.080 local terms energy: -60.395203 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -7.866 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: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -236.772370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.772370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.772370 (E_RNA) where: Base-Base interactions energy: -158.472 where: short stacking energy: -65.911 Base-Backbone interact. energy: -0.875 local terms energy: -77.424953 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -18.583 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: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -233.319773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.319773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.319773 (E_RNA) where: Base-Base interactions energy: -159.100 where: short stacking energy: -61.597 Base-Backbone interact. energy: -0.100 local terms energy: -74.119214 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -195.691499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.691499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.691499 (E_RNA) where: Base-Base interactions energy: -133.251 where: short stacking energy: -53.330 Base-Backbone interact. energy: -0.044 local terms energy: -62.396139 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -181.527797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.527797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.527797 (E_RNA) where: Base-Base interactions energy: -116.739 where: short stacking energy: -48.757 Base-Backbone interact. energy: -1.127 local terms energy: -63.662076 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -6.860 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -172.735782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.735782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.735782 (E_RNA) where: Base-Base interactions energy: -110.348 where: short stacking energy: -52.028 Base-Backbone interact. energy: -0.542 local terms energy: -61.845855 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -11.559 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -13.626 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: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -162.458199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.458199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.458199 (E_RNA) where: Base-Base interactions energy: -100.944 where: short stacking energy: -48.466 Base-Backbone interact. energy: -0.318 local terms energy: -61.196236 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -7.429 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: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -95.669458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.669458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.669458 (E_RNA) where: Base-Base interactions energy: -40.421 where: short stacking energy: -31.058 Base-Backbone interact. energy: -0.034 local terms energy: -55.214608 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -10.453 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -99.127538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.127538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.127538 (E_RNA) where: Base-Base interactions energy: -36.843 where: short stacking energy: -36.843 Base-Backbone interact. energy: -0.032 local terms energy: -62.251929 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -7.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -80.391103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.391103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.391103 (E_RNA) where: Base-Base interactions energy: -26.007 where: short stacking energy: -25.136 Base-Backbone interact. energy: -0.044 local terms energy: -54.340581 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -8.358 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: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -71.905241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.905241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.905241 (E_RNA) where: Base-Base interactions energy: -20.217 where: short stacking energy: -20.217 Base-Backbone interact. energy: -0.550 local terms energy: -51.137635 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -239.729745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.729745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.729745 (E_RNA) where: Base-Base interactions energy: -171.497 where: short stacking energy: -63.803 Base-Backbone interact. energy: 3.209 local terms energy: -71.441808 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -205.142043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.142043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.142043 (E_RNA) where: Base-Base interactions energy: -128.031 where: short stacking energy: -60.660 Base-Backbone interact. energy: -0.705 local terms energy: -76.406421 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -225.572336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.572336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.572336 (E_RNA) where: Base-Base interactions energy: -152.204 where: short stacking energy: -60.751 Base-Backbone interact. energy: 1.215 local terms energy: -74.583090 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -183.199268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.199268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.199268 (E_RNA) where: Base-Base interactions energy: -118.323 where: short stacking energy: -58.397 Base-Backbone interact. energy: -0.001 local terms energy: -64.875619 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -10.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -177.258332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.258332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.258332 (E_RNA) where: Base-Base interactions energy: -114.312 where: short stacking energy: -51.392 Base-Backbone interact. energy: -1.150 local terms energy: -61.796270 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -10.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -113.293814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.293814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.293814 (E_RNA) where: Base-Base interactions energy: -46.100 where: short stacking energy: -41.379 Base-Backbone interact. energy: -0.452 local terms energy: -66.741910 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -9.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -202.181954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.181954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.181954 (E_RNA) where: Base-Base interactions energy: -135.205 where: short stacking energy: -57.299 Base-Backbone interact. energy: -2.397 local terms energy: -64.579753 where: bonds (distance) C4'-P energy: -8.664 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -20.459 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: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -93.418362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.418362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.418362 (E_RNA) where: Base-Base interactions energy: -45.219 where: short stacking energy: -30.830 Base-Backbone interact. energy: -0.030 local terms energy: -48.170109 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -6.638 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: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -96.859978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.859978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.859978 (E_RNA) where: Base-Base interactions energy: -48.129 where: short stacking energy: -46.133 Base-Backbone interact. energy: 0.765 local terms energy: -49.496679 where: bonds (distance) C4'-P energy: -6.827 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -7.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -82.103938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.103938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.103938 (E_RNA) where: Base-Base interactions energy: -37.893 where: short stacking energy: -31.117 Base-Backbone interact. energy: -0.032 local terms energy: -44.179489 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -9.094 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -244.252972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.252972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.252972 (E_RNA) where: Base-Base interactions energy: -162.886 where: short stacking energy: -58.206 Base-Backbone interact. energy: -0.190 local terms energy: -81.177763 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -18.687 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: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -207.960096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.960096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.960096 (E_RNA) where: Base-Base interactions energy: -135.961 where: short stacking energy: -61.274 Base-Backbone interact. energy: -0.001 local terms energy: -71.998113 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -17.905 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: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -192.832344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.832344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.832344 (E_RNA) where: Base-Base interactions energy: -118.979 where: short stacking energy: -60.109 Base-Backbone interact. energy: -0.108 local terms energy: -73.745299 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -12.343 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: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -221.421846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.421846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.421846 (E_RNA) where: Base-Base interactions energy: -153.133 where: short stacking energy: -57.332 Base-Backbone interact. energy: -0.108 local terms energy: -68.181242 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -11.007 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -19.186 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: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -199.001493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.001493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.001493 (E_RNA) where: Base-Base interactions energy: -135.474 where: short stacking energy: -54.711 Base-Backbone interact. energy: -0.110 local terms energy: -63.417754 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -5.715 tors. eta vs tors. theta energy: -13.793 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: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -105.794495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.794495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.794495 (E_RNA) where: Base-Base interactions energy: -44.037 where: short stacking energy: -43.390 Base-Backbone interact. energy: -0.062 local terms energy: -61.695968 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -10.046 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -9.238 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: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -191.207755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.207755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.207755 (E_RNA) where: Base-Base interactions energy: -130.202 where: short stacking energy: -57.185 Base-Backbone interact. energy: -0.086 local terms energy: -60.919576 where: bonds (distance) C4'-P energy: -9.634 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -9.690 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -15.440 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: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -95.214499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.214499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.214499 (E_RNA) where: Base-Base interactions energy: -36.590 where: short stacking energy: -36.554 Base-Backbone interact. energy: 0.414 local terms energy: -59.038392 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -10.853 flat angles C4'-P-C4' energy: -10.681 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -14.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -83.885234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.885234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.885234 (E_RNA) where: Base-Base interactions energy: -29.553 where: short stacking energy: -24.702 Base-Backbone interact. energy: -0.136 local terms energy: -54.196716 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -11.091 flat angles P-C4'-P energy: -9.205 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: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -73.429866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.429866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.429866 (E_RNA) where: Base-Base interactions energy: -24.334 where: short stacking energy: -24.334 Base-Backbone interact. energy: -0.060 local terms energy: -49.036329 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -2.546 tors. eta vs tors. theta energy: -3.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -230.201330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.201330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.201330 (E_RNA) where: Base-Base interactions energy: -149.933 where: short stacking energy: -65.218 Base-Backbone interact. energy: -0.154 local terms energy: -80.115110 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -208.820384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.820384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.820384 (E_RNA) where: Base-Base interactions energy: -139.380 where: short stacking energy: -68.719 Base-Backbone interact. energy: -0.030 local terms energy: -69.410262 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -2.284 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -196.573220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.573220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.573220 (E_RNA) where: Base-Base interactions energy: -118.177 where: short stacking energy: -68.498 Base-Backbone interact. energy: -0.217 local terms energy: -78.179495 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -9.867 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: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -224.550299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.550299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.550299 (E_RNA) where: Base-Base interactions energy: -153.163 where: short stacking energy: -60.116 Base-Backbone interact. energy: -0.103 local terms energy: -71.283848 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -190.701105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.701105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.701105 (E_RNA) where: Base-Base interactions energy: -122.054 where: short stacking energy: -57.564 Base-Backbone interact. energy: 0.176 local terms energy: -68.823599 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -15.477 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: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -195.226460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.226460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.226460 (E_RNA) where: Base-Base interactions energy: -134.432 where: short stacking energy: -50.715 Base-Backbone interact. energy: 0.674 local terms energy: -61.468066 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -14.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -99.886316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.886316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.886316 (E_RNA) where: Base-Base interactions energy: -44.206 where: short stacking energy: -39.502 Base-Backbone interact. energy: -0.124 local terms energy: -55.555806 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -90.445325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.445325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.445325 (E_RNA) where: Base-Base interactions energy: -35.722 where: short stacking energy: -35.330 Base-Backbone interact. energy: -0.086 local terms energy: -54.637403 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -1.388 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -101.208843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.208843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.208843 (E_RNA) where: Base-Base interactions energy: -39.245 where: short stacking energy: -39.245 Base-Backbone interact. energy: -0.109 local terms energy: -61.854042 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -10.187 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: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -74.462944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.462944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.462944 (E_RNA) where: Base-Base interactions energy: -30.985 where: short stacking energy: -23.425 Base-Backbone interact. energy: -0.266 local terms energy: -43.211828 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: 2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -206.371201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.371201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.371201 (E_RNA) where: Base-Base interactions energy: -135.737 where: short stacking energy: -67.816 Base-Backbone interact. energy: -0.003 local terms energy: -70.631096 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -15.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -233.470381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.470381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.470381 (E_RNA) where: Base-Base interactions energy: -160.695 where: short stacking energy: -61.346 Base-Backbone interact. energy: -1.003 local terms energy: -71.772488 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -16.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -240.510384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.510384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.510384 (E_RNA) where: Base-Base interactions energy: -165.395 where: short stacking energy: -69.660 Base-Backbone interact. energy: -0.115 local terms energy: -75.000708 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -18.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -187.732600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.732600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.732600 (E_RNA) where: Base-Base interactions energy: -115.610 where: short stacking energy: -54.345 Base-Backbone interact. energy: -0.148 local terms energy: -71.974993 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -13.941 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: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -198.576953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.576953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.576953 (E_RNA) where: Base-Base interactions energy: -129.319 where: short stacking energy: -65.478 Base-Backbone interact. energy: 0.140 local terms energy: -69.397862 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -12.471 flat angles P-C4'-P energy: -9.955 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: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -175.031116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.031116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.031116 (E_RNA) where: Base-Base interactions energy: -109.750 where: short stacking energy: -52.539 Base-Backbone interact. energy: -0.104 local terms energy: -65.176708 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -10.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -88.528509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.528509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.528509 (E_RNA) where: Base-Base interactions energy: -30.530 where: short stacking energy: -24.276 Base-Backbone interact. energy: -0.053 local terms energy: -57.945283 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -92.331837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.331837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.331837 (E_RNA) where: Base-Base interactions energy: -36.925 where: short stacking energy: -36.925 Base-Backbone interact. energy: -0.135 local terms energy: -55.271573 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -78.692602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.692602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.692602 (E_RNA) where: Base-Base interactions energy: -20.649 where: short stacking energy: -20.649 Base-Backbone interact. energy: 0.193 local terms energy: -58.236986 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -75.207399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.207399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.207399 (E_RNA) where: Base-Base interactions energy: -25.834 where: short stacking energy: -25.210 Base-Backbone interact. energy: -0.299 local terms energy: -49.074275 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -206.438648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.438648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.438648 (E_RNA) where: Base-Base interactions energy: -130.879 where: short stacking energy: -62.784 Base-Backbone interact. energy: -0.276 local terms energy: -75.284118 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -18.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -233.021345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.021345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.021345 (E_RNA) where: Base-Base interactions energy: -160.059 where: short stacking energy: -64.365 Base-Backbone interact. energy: -0.278 local terms energy: -72.684342 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -16.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -235.403418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.403418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.403418 (E_RNA) where: Base-Base interactions energy: -167.449 where: short stacking energy: -63.866 Base-Backbone interact. energy: -0.146 local terms energy: -67.808163 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -199.072340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.072340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.072340 (E_RNA) where: Base-Base interactions energy: -121.915 where: short stacking energy: -62.943 Base-Backbone interact. energy: -0.109 local terms energy: -77.048589 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -186.167933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.167933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.167933 (E_RNA) where: Base-Base interactions energy: -119.988 where: short stacking energy: -58.854 Base-Backbone interact. energy: -0.084 local terms energy: -66.095970 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -12.522 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -3.311 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -195.056902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.056902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.056902 (E_RNA) where: Base-Base interactions energy: -125.586 where: short stacking energy: -62.402 Base-Backbone interact. energy: -0.083 local terms energy: -69.387935 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -10.239 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -18.630 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: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -98.368690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.368690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.368690 (E_RNA) where: Base-Base interactions energy: -44.326 where: short stacking energy: -38.098 Base-Backbone interact. energy: 0.371 local terms energy: -54.413454 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -6.959 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: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -100.732794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.732794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.732794 (E_RNA) where: Base-Base interactions energy: -44.381 where: short stacking energy: -43.702 Base-Backbone interact. energy: -0.085 local terms energy: -56.267134 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -87.983631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.983631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.983631 (E_RNA) where: Base-Base interactions energy: -36.740 where: short stacking energy: -22.641 Base-Backbone interact. energy: -0.181 local terms energy: -51.063409 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: 3.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -82.284190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.284190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.284190 (E_RNA) where: Base-Base interactions energy: -32.563 where: short stacking energy: -32.005 Base-Backbone interact. energy: 1.418 local terms energy: -51.139163 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -235.758491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.758491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.758491 (E_RNA) where: Base-Base interactions energy: -160.989 where: short stacking energy: -57.597 Base-Backbone interact. energy: -0.143 local terms energy: -74.626197 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -204.031937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.031937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.031937 (E_RNA) where: Base-Base interactions energy: -127.707 where: short stacking energy: -68.412 Base-Backbone interact. energy: -0.001 local terms energy: -76.324323 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -223.626654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.626654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.626654 (E_RNA) where: Base-Base interactions energy: -153.360 where: short stacking energy: -48.465 Base-Backbone interact. energy: -0.123 local terms energy: -70.143826 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -15.346 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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -192.002432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.002432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.002432 (E_RNA) where: Base-Base interactions energy: -116.243 where: short stacking energy: -65.604 Base-Backbone interact. energy: -0.001 local terms energy: -75.758141 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -175.706368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.706368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.706368 (E_RNA) where: Base-Base interactions energy: -115.752 where: short stacking energy: -46.627 Base-Backbone interact. energy: -0.463 local terms energy: -59.491732 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -12.392 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -10.203 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: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -183.306112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.306112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.306112 (E_RNA) where: Base-Base interactions energy: -117.115 where: short stacking energy: -58.596 Base-Backbone interact. energy: -0.129 local terms energy: -66.062483 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -15.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -93.743345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.743345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.743345 (E_RNA) where: Base-Base interactions energy: -42.085 where: short stacking energy: -42.085 Base-Backbone interact. energy: -0.089 local terms energy: -51.569555 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -9.214 flat angles C4'-P-C4' energy: -8.991 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -109.056248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.056248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.056248 (E_RNA) where: Base-Base interactions energy: -57.328 where: short stacking energy: -43.737 Base-Backbone interact. energy: -0.005 local terms energy: -51.723674 where: bonds (distance) C4'-P energy: -10.431 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -11.602 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -87.070417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.070417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.070417 (E_RNA) where: Base-Base interactions energy: -34.820 where: short stacking energy: -26.503 Base-Backbone interact. energy: -0.144 local terms energy: -52.105822 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -10.053 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -81.707724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.707724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.707724 (E_RNA) where: Base-Base interactions energy: -29.128 where: short stacking energy: -28.141 Base-Backbone interact. energy: -0.203 local terms energy: -52.376292 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -3.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -227.888004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.888004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.888004 (E_RNA) where: Base-Base interactions energy: -153.649 where: short stacking energy: -59.492 Base-Backbone interact. energy: -0.373 local terms energy: -73.865753 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -231.682773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.682773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.682773 (E_RNA) where: Base-Base interactions energy: -160.677 where: short stacking energy: -65.113 Base-Backbone interact. energy: -0.055 local terms energy: -70.950730 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -196.161442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.161442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.161442 (E_RNA) where: Base-Base interactions energy: -123.611 where: short stacking energy: -63.916 Base-Backbone interact. energy: -0.068 local terms energy: -72.482140 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -17.215 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: 375 Temperature: 1.050000 Total energy: -186.543934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.543934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.543934 (E_RNA) where: Base-Base interactions energy: -112.299 where: short stacking energy: -57.917 Base-Backbone interact. energy: -0.018 local terms energy: -74.227070 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -15.816 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: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -187.745277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.745277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.745277 (E_RNA) where: Base-Base interactions energy: -120.062 where: short stacking energy: -58.021 Base-Backbone interact. energy: -0.095 local terms energy: -67.588515 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -14.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -101.364704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.364704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.364704 (E_RNA) where: Base-Base interactions energy: -53.743 where: short stacking energy: -38.429 Base-Backbone interact. energy: -0.850 local terms energy: -46.771821 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -11.817 flat angles C4'-P-C4' energy: -9.876 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -174.572182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.572182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.572182 (E_RNA) where: Base-Base interactions energy: -108.546 where: short stacking energy: -52.230 Base-Backbone interact. energy: -0.136 local terms energy: -65.889536 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -12.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -96.259966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.259966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.259966 (E_RNA) where: Base-Base interactions energy: -48.778 where: short stacking energy: -34.392 Base-Backbone interact. energy: 2.213 local terms energy: -49.694852 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -7.924 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: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -95.832560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.832560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.832560 (E_RNA) where: Base-Base interactions energy: -35.886 where: short stacking energy: -28.315 Base-Backbone interact. energy: -0.045 local terms energy: -59.902207 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -6.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -82.581417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.581417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.581417 (E_RNA) where: Base-Base interactions energy: -24.186 where: short stacking energy: -24.186 Base-Backbone interact. energy: -0.508 local terms energy: -57.887396 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -232.800960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.800960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.800960 (E_RNA) where: Base-Base interactions energy: -160.703 where: short stacking energy: -66.953 Base-Backbone interact. energy: -0.802 local terms energy: -71.296611 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -237.061973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.061973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.061973 (E_RNA) where: Base-Base interactions energy: -157.711 where: short stacking energy: -60.370 Base-Backbone interact. energy: -0.102 local terms energy: -79.249343 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -195.900127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.900127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.900127 (E_RNA) where: Base-Base interactions energy: -130.749 where: short stacking energy: -62.556 Base-Backbone interact. energy: -0.141 local terms energy: -65.010062 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -192.317462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.317462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.317462 (E_RNA) where: Base-Base interactions energy: -119.945 where: short stacking energy: -63.639 Base-Backbone interact. energy: -0.013 local terms energy: -72.359200 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -21.209 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: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -187.142389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.142389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.142389 (E_RNA) where: Base-Base interactions energy: -120.738 where: short stacking energy: -43.781 Base-Backbone interact. energy: -0.240 local terms energy: -66.164957 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -8.524 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -13.098 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: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -97.514148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.514148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.514148 (E_RNA) where: Base-Base interactions energy: -45.334 where: short stacking energy: -37.031 Base-Backbone interact. energy: -0.041 local terms energy: -52.139015 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -3.788 tors. eta vs tors. theta energy: -5.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -172.457029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.457029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.457029 (E_RNA) where: Base-Base interactions energy: -109.816 where: short stacking energy: -52.202 Base-Backbone interact. energy: 0.032 local terms energy: -62.673085 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -12.572 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -11.957 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: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -85.031130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.031130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.031130 (E_RNA) where: Base-Base interactions energy: -41.988 where: short stacking energy: -32.388 Base-Backbone interact. energy: -0.112 local terms energy: -42.931804 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -12.283 flat angles C4'-P-C4' energy: -8.440 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: 0.901 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: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -100.514732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.514732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.514732 (E_RNA) where: Base-Base interactions energy: -48.298 where: short stacking energy: -48.298 Base-Backbone interact. energy: -0.090 local terms energy: -52.126727 where: bonds (distance) C4'-P energy: -9.261 bonds (distance) P-C4' energy: -10.731 flat angles C4'-P-C4' energy: -8.385 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -14.130 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: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -81.147236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.147236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.147236 (E_RNA) where: Base-Base interactions energy: -30.825 where: short stacking energy: -22.407 Base-Backbone interact. energy: -0.188 local terms energy: -50.134604 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -7.301 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -236.076522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.076522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.076522 (E_RNA) where: Base-Base interactions energy: -163.501 where: short stacking energy: -64.048 Base-Backbone interact. energy: -0.971 local terms energy: -71.604678 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -12.139 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -206.139173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.139173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.139173 (E_RNA) where: Base-Base interactions energy: -124.773 where: short stacking energy: -69.082 Base-Backbone interact. energy: -0.000 local terms energy: -81.365767 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -233.542475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.542475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.542475 (E_RNA) where: Base-Base interactions energy: -161.218 where: short stacking energy: -64.816 Base-Backbone interact. energy: -0.926 local terms energy: -71.398637 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -5.636 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -197.488558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.488558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.488558 (E_RNA) where: Base-Base interactions energy: -127.478 where: short stacking energy: -50.420 Base-Backbone interact. energy: -0.291 local terms energy: -69.719755 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -15.635 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: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -199.506802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.506802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.506802 (E_RNA) where: Base-Base interactions energy: -124.438 where: short stacking energy: -69.238 Base-Backbone interact. energy: 0.280 local terms energy: -75.347957 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -155.266117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.266117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.266117 (E_RNA) where: Base-Base interactions energy: -97.240 where: short stacking energy: -52.248 Base-Backbone interact. energy: -0.199 local terms energy: -57.827178 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -11.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -106.022447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.022447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.022447 (E_RNA) where: Base-Base interactions energy: -48.601 where: short stacking energy: -47.059 Base-Backbone interact. energy: -0.688 local terms energy: -56.733845 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -11.377 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -81.093403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.093403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.093403 (E_RNA) where: Base-Base interactions energy: -30.726 where: short stacking energy: -27.676 Base-Backbone interact. energy: 0.245 local terms energy: -50.612383 where: bonds (distance) C4'-P energy: -11.703 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -9.145 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -5.212 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: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -88.278825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.278825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.278825 (E_RNA) where: Base-Base interactions energy: -35.463 where: short stacking energy: -24.889 Base-Backbone interact. energy: -0.055 local terms energy: -52.760983 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -1.958 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: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -81.661792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.661792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.661792 (E_RNA) where: Base-Base interactions energy: -24.949 where: short stacking energy: -25.760 Base-Backbone interact. energy: -0.128 local terms energy: -56.585657 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -219.679735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.679735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.679735 (E_RNA) where: Base-Base interactions energy: -133.641 where: short stacking energy: -71.804 Base-Backbone interact. energy: -0.001 local terms energy: -86.037346 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -230.993787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.993787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.993787 (E_RNA) where: Base-Base interactions energy: -155.963 where: short stacking energy: -62.000 Base-Backbone interact. energy: -0.122 local terms energy: -74.908661 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -22.788 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: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -231.187627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.187627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.187627 (E_RNA) where: Base-Base interactions energy: -152.340 where: short stacking energy: -58.389 Base-Backbone interact. energy: -1.566 local terms energy: -77.281557 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -16.864 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: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -189.287357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.287357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.287357 (E_RNA) where: Base-Base interactions energy: -120.691 where: short stacking energy: -52.160 Base-Backbone interact. energy: -0.461 local terms energy: -68.136284 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -14.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -196.653932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.653932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.653932 (E_RNA) where: Base-Base interactions energy: -124.206 where: short stacking energy: -60.448 Base-Backbone interact. energy: -0.066 local terms energy: -72.382082 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -17.270 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: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -151.090012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.090012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.090012 (E_RNA) where: Base-Base interactions energy: -90.645 where: short stacking energy: -47.325 Base-Backbone interact. energy: -1.285 local terms energy: -59.159657 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -2.725 tors. eta vs tors. theta energy: -7.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -99.988359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.988359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.988359 (E_RNA) where: Base-Base interactions energy: -53.065 where: short stacking energy: -37.833 Base-Backbone interact. energy: 0.150 local terms energy: -47.073664 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -4.311 tors. eta vs tors. theta energy: -3.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -99.325568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.325568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.325568 (E_RNA) where: Base-Base interactions energy: -38.472 where: short stacking energy: -38.472 Base-Backbone interact. energy: -0.147 local terms energy: -60.706212 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -6.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -97.683420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.683420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.683420 (E_RNA) where: Base-Base interactions energy: -37.996 where: short stacking energy: -37.996 Base-Backbone interact. energy: -0.121 local terms energy: -59.565887 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -81.605011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.605011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.605011 (E_RNA) where: Base-Base interactions energy: -23.757 where: short stacking energy: -23.757 Base-Backbone interact. energy: -0.069 local terms energy: -57.778918 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -211.540618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.540618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.540618 (E_RNA) where: Base-Base interactions energy: -127.161 where: short stacking energy: -66.560 Base-Backbone interact. energy: -0.024 local terms energy: -84.355493 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -231.928466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.928466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.928466 (E_RNA) where: Base-Base interactions energy: -157.742 where: short stacking energy: -61.894 Base-Backbone interact. energy: -0.345 local terms energy: -73.841679 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -228.525506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.525506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.525506 (E_RNA) where: Base-Base interactions energy: -152.132 where: short stacking energy: -64.815 Base-Backbone interact. energy: -0.033 local terms energy: -76.360467 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -16.741 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: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -194.717929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.717929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.717929 (E_RNA) where: Base-Base interactions energy: -122.772 where: short stacking energy: -54.869 Base-Backbone interact. energy: -0.199 local terms energy: -71.747391 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -18.466 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: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -190.959865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.959865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.959865 (E_RNA) where: Base-Base interactions energy: -125.230 where: short stacking energy: -63.169 Base-Backbone interact. energy: -0.045 local terms energy: -65.684137 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: -18.294 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: 379 Temperature: 1.150000 Total energy: -183.107524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.107524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.107524 (E_RNA) where: Base-Base interactions energy: -122.646 where: short stacking energy: -47.106 Base-Backbone interact. energy: -0.581 local terms energy: -59.880472 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -9.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -98.677962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.677962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.677962 (E_RNA) where: Base-Base interactions energy: -37.148 where: short stacking energy: -25.320 Base-Backbone interact. energy: -0.309 local terms energy: -61.220892 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -2.165 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: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -83.587832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.587832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.587832 (E_RNA) where: Base-Base interactions energy: -30.018 where: short stacking energy: -30.018 Base-Backbone interact. energy: -0.848 local terms energy: -52.721587 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -10.154 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -6.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -109.837255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.837255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.837255 (E_RNA) where: Base-Base interactions energy: -63.891 where: short stacking energy: -36.638 Base-Backbone interact. energy: -0.206 local terms energy: -45.740349 where: bonds (distance) C4'-P energy: -10.105 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -2.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -77.731290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.731290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.731290 (E_RNA) where: Base-Base interactions energy: -37.101 where: short stacking energy: -27.787 Base-Backbone interact. energy: -0.185 local terms energy: -40.445169 where: bonds (distance) C4'-P energy: -7.187 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -7.945 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: 0.802 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: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -233.896790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.896790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.896790 (E_RNA) where: Base-Base interactions energy: -153.488 where: short stacking energy: -61.053 Base-Backbone interact. energy: -0.065 local terms energy: -80.344274 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -216.672938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.672938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.672938 (E_RNA) where: Base-Base interactions energy: -135.470 where: short stacking energy: -65.868 Base-Backbone interact. energy: -0.025 local terms energy: -81.178352 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -23.851 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: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -209.944452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.944452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.944452 (E_RNA) where: Base-Base interactions energy: -132.524 where: short stacking energy: -67.886 Base-Backbone interact. energy: -0.002 local terms energy: -77.418259 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -221.194722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.194722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.194722 (E_RNA) where: Base-Base interactions energy: -152.937 where: short stacking energy: -58.387 Base-Backbone interact. energy: -0.100 local terms energy: -68.157012 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -14.096 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: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -200.317575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.317575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.317575 (E_RNA) where: Base-Base interactions energy: -130.036 where: short stacking energy: -57.450 Base-Backbone interact. energy: 0.833 local terms energy: -71.114107 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -15.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -191.915516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.915516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.915516 (E_RNA) where: Base-Base interactions energy: -122.699 where: short stacking energy: -55.471 Base-Backbone interact. energy: -0.008 local terms energy: -69.208350 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -101.263237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.263237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.263237 (E_RNA) where: Base-Base interactions energy: -54.558 where: short stacking energy: -37.882 Base-Backbone interact. energy: -0.371 local terms energy: -46.334133 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -89.264033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.264033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.264033 (E_RNA) where: Base-Base interactions energy: -38.127 where: short stacking energy: -19.546 Base-Backbone interact. energy: 0.386 local terms energy: -51.523526 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: 0.918 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: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -114.858449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.858449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.858449 (E_RNA) where: Base-Base interactions energy: -65.220 where: short stacking energy: -41.583 Base-Backbone interact. energy: -0.040 local terms energy: -49.598564 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -11.536 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -6.404 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: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -93.338425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.338425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.338425 (E_RNA) where: Base-Base interactions energy: -39.453 where: short stacking energy: -37.540 Base-Backbone interact. energy: -0.180 local terms energy: -53.705137 where: bonds (distance) C4'-P energy: -8.876 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -11.139 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: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -240.566429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.566429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.566429 (E_RNA) where: Base-Base interactions energy: -163.246 where: short stacking energy: -62.598 Base-Backbone interact. energy: -0.094 local terms energy: -77.226023 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -18.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -221.458945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.458945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.458945 (E_RNA) where: Base-Base interactions energy: -139.556 where: short stacking energy: -77.046 Base-Backbone interact. energy: -0.005 local terms energy: -81.898298 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -12.008 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: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -199.647651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.647651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.647651 (E_RNA) where: Base-Base interactions energy: -120.277 where: short stacking energy: -67.010 Base-Backbone interact. energy: -0.002 local terms energy: -79.368952 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -24.052 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: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -219.325347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.325347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.325347 (E_RNA) where: Base-Base interactions energy: -150.274 where: short stacking energy: -62.121 Base-Backbone interact. energy: -0.054 local terms energy: -68.997004 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -15.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -193.241776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.241776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.241776 (E_RNA) where: Base-Base interactions energy: -128.651 where: short stacking energy: -70.880 Base-Backbone interact. energy: -0.005 local terms energy: -64.585078 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -19.845 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: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -179.491030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.491030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.491030 (E_RNA) where: Base-Base interactions energy: -109.912 where: short stacking energy: -52.000 Base-Backbone interact. energy: -0.103 local terms energy: -69.475570 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -13.647 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -12.259 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: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -102.257173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.257173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.257173 (E_RNA) where: Base-Base interactions energy: -49.092 where: short stacking energy: -41.977 Base-Backbone interact. energy: -0.101 local terms energy: -53.064490 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -86.498264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.498264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.498264 (E_RNA) where: Base-Base interactions energy: -41.159 where: short stacking energy: -36.144 Base-Backbone interact. energy: -0.406 local terms energy: -44.932361 where: bonds (distance) C4'-P energy: -10.128 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -5.123 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -77.009573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.009573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.009573 (E_RNA) where: Base-Base interactions energy: -21.852 where: short stacking energy: -14.672 Base-Backbone interact. energy: -0.202 local terms energy: -54.955479 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -109.106417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.106417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.106417 (E_RNA) where: Base-Base interactions energy: -59.304 where: short stacking energy: -37.251 Base-Backbone interact. energy: 0.499 local terms energy: -50.301594 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -5.403 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -7.688 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: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -240.185664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.185664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.185664 (E_RNA) where: Base-Base interactions energy: -165.839 where: short stacking energy: -60.594 Base-Backbone interact. energy: -0.993 local terms energy: -73.354210 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -8.238 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: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -207.598413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.598413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.598413 (E_RNA) where: Base-Base interactions energy: -127.625 where: short stacking energy: -57.247 Base-Backbone interact. energy: -1.121 local terms energy: -78.852210 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -200.732702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.732702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.732702 (E_RNA) where: Base-Base interactions energy: -132.308 where: short stacking energy: -59.312 Base-Backbone interact. energy: 0.324 local terms energy: -68.748772 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -220.072756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.072756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.072756 (E_RNA) where: Base-Base interactions energy: -143.158 where: short stacking energy: -64.880 Base-Backbone interact. energy: -0.167 local terms energy: -76.747662 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -15.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -185.809999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.809999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.809999 (E_RNA) where: Base-Base interactions energy: -115.075 where: short stacking energy: -55.756 Base-Backbone interact. energy: -0.056 local terms energy: -70.678698 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -13.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -193.119643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.119643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.119643 (E_RNA) where: Base-Base interactions energy: -119.263 where: short stacking energy: -60.743 Base-Backbone interact. energy: -0.367 local terms energy: -73.489838 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -16.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -96.786742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.786742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.786742 (E_RNA) where: Base-Base interactions energy: -47.218 where: short stacking energy: -28.267 Base-Backbone interact. energy: 0.085 local terms energy: -49.653690 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -86.672064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.672064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.672064 (E_RNA) where: Base-Base interactions energy: -35.437 where: short stacking energy: -33.684 Base-Backbone interact. energy: -0.389 local terms energy: -50.846544 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -2.194 tors. eta vs tors. theta energy: -10.016 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: 382 Temperature: 1.300000 Total energy: -81.477487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.477487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.477487 (E_RNA) where: Base-Base interactions energy: -31.365 where: short stacking energy: -30.676 Base-Backbone interact. energy: -0.075 local terms energy: -50.037164 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -87.275475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.275475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.275475 (E_RNA) where: Base-Base interactions energy: -30.555 where: short stacking energy: -30.555 Base-Backbone interact. energy: 0.578 local terms energy: -57.298399 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -12.271 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: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -233.104209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.104209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.104209 (E_RNA) where: Base-Base interactions energy: -155.958 where: short stacking energy: -58.981 Base-Backbone interact. energy: 0.595 local terms energy: -77.741839 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -202.690211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.690211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.690211 (E_RNA) where: Base-Base interactions energy: -128.480 where: short stacking energy: -59.746 Base-Backbone interact. energy: -0.361 local terms energy: -73.849246 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -206.455354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.455354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.455354 (E_RNA) where: Base-Base interactions energy: -129.682 where: short stacking energy: -67.775 Base-Backbone interact. energy: -0.110 local terms energy: -76.663574 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -222.074309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.074309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.074309 (E_RNA) where: Base-Base interactions energy: -156.504 where: short stacking energy: -60.753 Base-Backbone interact. energy: -0.083 local terms energy: -65.486588 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -10.885 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -13.977 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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -195.330131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.330131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.330131 (E_RNA) where: Base-Base interactions energy: -123.902 where: short stacking energy: -60.772 Base-Backbone interact. energy: -0.216 local terms energy: -71.211753 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -17.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -168.012188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.012188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.012188 (E_RNA) where: Base-Base interactions energy: -107.967 where: short stacking energy: -46.570 Base-Backbone interact. energy: -0.680 local terms energy: -59.365284 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -10.234 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -12.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -97.635391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.635391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.635391 (E_RNA) where: Base-Base interactions energy: -46.321 where: short stacking energy: -44.380 Base-Backbone interact. energy: -0.362 local terms energy: -50.953070 where: bonds (distance) C4'-P energy: -6.703 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -4.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -83.793521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.793521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.793521 (E_RNA) where: Base-Base interactions energy: -28.793 where: short stacking energy: -28.793 Base-Backbone interact. energy: -0.127 local terms energy: -54.873473 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -2.006 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: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -79.545361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.545361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.545361 (E_RNA) where: Base-Base interactions energy: -25.774 where: short stacking energy: -25.366 Base-Backbone interact. energy: -0.232 local terms energy: -53.538959 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: 1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -76.917288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.917288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.917288 (E_RNA) where: Base-Base interactions energy: -27.547 where: short stacking energy: -21.290 Base-Backbone interact. energy: 0.235 local terms energy: -49.605379 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -10.509 flat angles P-C4'-P energy: -4.331 tors. eta vs tors. theta energy: -1.223 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: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -240.118347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.118347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.118347 (E_RNA) where: Base-Base interactions energy: -164.783 where: short stacking energy: -66.788 Base-Backbone interact. energy: -0.880 local terms energy: -74.455929 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -17.344 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: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -210.722684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.722684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.722684 (E_RNA) where: Base-Base interactions energy: -136.039 where: short stacking energy: -66.112 Base-Backbone interact. energy: 0.091 local terms energy: -74.774525 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -222.998841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.998841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.998841 (E_RNA) where: Base-Base interactions energy: -144.799 where: short stacking energy: -59.841 Base-Backbone interact. energy: 0.198 local terms energy: -78.397646 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -16.721 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: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -197.019728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.019728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.019728 (E_RNA) where: Base-Base interactions energy: -123.460 where: short stacking energy: -63.587 Base-Backbone interact. energy: -0.002 local terms energy: -73.557950 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -193.861985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.861985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.861985 (E_RNA) where: Base-Base interactions energy: -122.371 where: short stacking energy: -54.264 Base-Backbone interact. energy: -0.365 local terms energy: -71.126402 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -180.972718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.972718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.972718 (E_RNA) where: Base-Base interactions energy: -115.525 where: short stacking energy: -51.323 Base-Backbone interact. energy: -0.081 local terms energy: -65.366544 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -13.645 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: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -90.215808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.215808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.215808 (E_RNA) where: Base-Base interactions energy: -30.344 where: short stacking energy: -29.931 Base-Backbone interact. energy: 0.823 local terms energy: -60.694786 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -106.258721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.258721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.258721 (E_RNA) where: Base-Base interactions energy: -60.552 where: short stacking energy: -24.090 Base-Backbone interact. energy: -1.070 local terms energy: -44.636602 where: bonds (distance) C4'-P energy: -8.348 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: 0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -94.104109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.104109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.104109 (E_RNA) where: Base-Base interactions energy: -35.859 where: short stacking energy: -30.321 Base-Backbone interact. energy: 1.165 local terms energy: -59.410807 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -10.597 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: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -74.204817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.204817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.204817 (E_RNA) where: Base-Base interactions energy: -28.223 where: short stacking energy: -25.006 Base-Backbone interact. energy: -0.267 local terms energy: -45.714689 where: bonds (distance) C4'-P energy: -5.577 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -3.236 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: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -239.727918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.727918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.727918 (E_RNA) where: Base-Base interactions energy: -167.048 where: short stacking energy: -65.459 Base-Backbone interact. energy: 0.130 local terms energy: -72.809629 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -11.234 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -18.101 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: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -240.737937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.737937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.737937 (E_RNA) where: Base-Base interactions energy: -161.799 where: short stacking energy: -62.017 Base-Backbone interact. energy: -0.425 local terms energy: -78.513315 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -197.854995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.854995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.854995 (E_RNA) where: Base-Base interactions energy: -125.149 where: short stacking energy: -69.733 Base-Backbone interact. energy: -0.099 local terms energy: -72.606671 where: bonds (distance) C4'-P energy: -9.758 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -13.850 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: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -193.960913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.960913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.960913 (E_RNA) where: Base-Base interactions energy: -118.317 where: short stacking energy: -53.026 Base-Backbone interact. energy: 1.253 local terms energy: -76.896724 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -14.100 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: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -182.994349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.994349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.994349 (E_RNA) where: Base-Base interactions energy: -121.938 where: short stacking energy: -52.585 Base-Backbone interact. energy: -0.226 local terms energy: -60.829510 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -5.467 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -175.265450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.265450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.265450 (E_RNA) where: Base-Base interactions energy: -111.307 where: short stacking energy: -51.995 Base-Backbone interact. energy: -0.202 local terms energy: -63.756484 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -9.158 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -118.924328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.924328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.924328 (E_RNA) where: Base-Base interactions energy: -67.706 where: short stacking energy: -36.311 Base-Backbone interact. energy: -0.915 local terms energy: -50.303754 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: 0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -86.950592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.950592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.950592 (E_RNA) where: Base-Base interactions energy: -39.835 where: short stacking energy: -23.071 Base-Backbone interact. energy: -0.518 local terms energy: -46.598332 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: 0.658 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: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -95.300081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.300081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.300081 (E_RNA) where: Base-Base interactions energy: -45.050 where: short stacking energy: -40.017 Base-Backbone interact. energy: -0.154 local terms energy: -50.095816 where: bonds (distance) C4'-P energy: -10.690 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -2.674 tors. eta vs tors. theta energy: -6.680 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: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -87.527608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.527608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.527608 (E_RNA) where: Base-Base interactions energy: -35.294 where: short stacking energy: -33.363 Base-Backbone interact. energy: -0.115 local terms energy: -52.118680 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -242.244463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.244463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.244463 (E_RNA) where: Base-Base interactions energy: -162.335 where: short stacking energy: -60.639 Base-Backbone interact. energy: -0.093 local terms energy: -79.816784 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -22.263 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: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -241.129645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.129645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.129645 (E_RNA) where: Base-Base interactions energy: -157.963 where: short stacking energy: -64.078 Base-Backbone interact. energy: -1.678 local terms energy: -81.488834 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -193.519788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.519788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.519788 (E_RNA) where: Base-Base interactions energy: -126.514 where: short stacking energy: -61.449 Base-Backbone interact. energy: -0.037 local terms energy: -66.968968 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -11.579 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -11.846 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: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -208.936357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.936357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.936357 (E_RNA) where: Base-Base interactions energy: -128.176 where: short stacking energy: -71.530 Base-Backbone interact. energy: -0.003 local terms energy: -80.757316 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -183.882833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.882833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.882833 (E_RNA) where: Base-Base interactions energy: -117.287 where: short stacking energy: -54.664 Base-Backbone interact. energy: 0.067 local terms energy: -66.662379 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -11.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -169.120863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.120863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.120863 (E_RNA) where: Base-Base interactions energy: -101.605 where: short stacking energy: -54.861 Base-Backbone interact. energy: 1.608 local terms energy: -69.124343 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -93.791282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.791282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.791282 (E_RNA) where: Base-Base interactions energy: -35.573 where: short stacking energy: -35.009 Base-Backbone interact. energy: -0.015 local terms energy: -58.203992 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -101.921483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.921483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.921483 (E_RNA) where: Base-Base interactions energy: -44.995 where: short stacking energy: -38.824 Base-Backbone interact. energy: -0.004 local terms energy: -56.922268 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -86.761996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.761996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.761996 (E_RNA) where: Base-Base interactions energy: -33.717 where: short stacking energy: -31.351 Base-Backbone interact. energy: -0.237 local terms energy: -52.807795 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -8.204 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -4.705 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: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -83.064334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.064334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.064334 (E_RNA) where: Base-Base interactions energy: -31.524 where: short stacking energy: -31.524 Base-Backbone interact. energy: 0.602 local terms energy: -52.142961 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -10.315 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -3.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -233.428546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.428546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.428546 (E_RNA) where: Base-Base interactions energy: -158.244 where: short stacking energy: -65.894 Base-Backbone interact. energy: -0.109 local terms energy: -75.075883 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -16.827 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: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -230.974809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.974809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.974809 (E_RNA) where: Base-Base interactions energy: -157.689 where: short stacking energy: -65.302 Base-Backbone interact. energy: -0.097 local terms energy: -73.188647 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -203.753261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.753261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.753261 (E_RNA) where: Base-Base interactions energy: -130.450 where: short stacking energy: -60.579 Base-Backbone interact. energy: -0.140 local terms energy: -73.163886 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -18.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -198.214040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.214040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.214040 (E_RNA) where: Base-Base interactions energy: -122.792 where: short stacking energy: -59.947 Base-Backbone interact. energy: -0.219 local terms energy: -75.203048 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -195.441917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.441917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.441917 (E_RNA) where: Base-Base interactions energy: -122.467 where: short stacking energy: -61.540 Base-Backbone interact. energy: 0.466 local terms energy: -73.441088 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -21.753 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: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -161.379742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.379742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.379742 (E_RNA) where: Base-Base interactions energy: -99.970 where: short stacking energy: -45.461 Base-Backbone interact. energy: -0.118 local terms energy: -61.292553 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -11.085 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -11.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -109.689629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.689629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.689629 (E_RNA) where: Base-Base interactions energy: -52.735 where: short stacking energy: -39.469 Base-Backbone interact. energy: 0.973 local terms energy: -57.927424 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -6.885 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: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -84.261509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.261509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.261509 (E_RNA) where: Base-Base interactions energy: -39.424 where: short stacking energy: -22.821 Base-Backbone interact. energy: 1.574 local terms energy: -46.411598 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -8.498 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: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -97.486530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.486530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.486530 (E_RNA) where: Base-Base interactions energy: -35.708 where: short stacking energy: -29.917 Base-Backbone interact. energy: -0.045 local terms energy: -61.733633 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -3.547 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -78.261483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.261483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.261483 (E_RNA) where: Base-Base interactions energy: -29.594 where: short stacking energy: -25.997 Base-Backbone interact. energy: -0.128 local terms energy: -48.539686 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -240.078911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.078911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.078911 (E_RNA) where: Base-Base interactions energy: -163.175 where: short stacking energy: -57.387 Base-Backbone interact. energy: -0.802 local terms energy: -76.101251 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -11.657 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: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -228.674869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.674869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.674869 (E_RNA) where: Base-Base interactions energy: -159.670 where: short stacking energy: -60.351 Base-Backbone interact. energy: -0.099 local terms energy: -68.906453 where: bonds (distance) C4'-P energy: -10.909 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -197.475017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.475017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.475017 (E_RNA) where: Base-Base interactions energy: -131.921 where: short stacking energy: -62.406 Base-Backbone interact. energy: -0.154 local terms energy: -65.400703 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -3.951 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -185.785595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.785595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.785595 (E_RNA) where: Base-Base interactions energy: -120.429 where: short stacking energy: -63.702 Base-Backbone interact. energy: -0.128 local terms energy: -65.228409 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -5.031 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -189.578606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.578606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.578606 (E_RNA) where: Base-Base interactions energy: -120.871 where: short stacking energy: -54.767 Base-Backbone interact. energy: -0.489 local terms energy: -68.218526 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -12.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -147.652107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.652107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.652107 (E_RNA) where: Base-Base interactions energy: -83.351 where: short stacking energy: -36.953 Base-Backbone interact. energy: -0.468 local terms energy: -63.833830 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -10.886 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -9.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -87.872791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.872791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.872791 (E_RNA) where: Base-Base interactions energy: -36.736 where: short stacking energy: -36.736 Base-Backbone interact. energy: -0.007 local terms energy: -51.129563 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -8.269 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -85.796620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.796620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.796620 (E_RNA) where: Base-Base interactions energy: -41.288 where: short stacking energy: -28.575 Base-Backbone interact. energy: -0.232 local terms energy: -44.276328 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -4.418 tors. eta vs tors. theta energy: 3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -87.617598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.617598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.617598 (E_RNA) where: Base-Base interactions energy: -36.562 where: short stacking energy: -36.043 Base-Backbone interact. energy: -0.209 local terms energy: -50.846731 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -9.869 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -83.751117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.751117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.751117 (E_RNA) where: Base-Base interactions energy: -25.723 where: short stacking energy: -25.723 Base-Backbone interact. energy: -0.110 local terms energy: -57.917957 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -6.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -235.249043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.249043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.249043 (E_RNA) where: Base-Base interactions energy: -162.948 where: short stacking energy: -66.182 Base-Backbone interact. energy: -0.339 local terms energy: -71.962072 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -11.422 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -241.836890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.836890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.836890 (E_RNA) where: Base-Base interactions energy: -166.435 where: short stacking energy: -63.963 Base-Backbone interact. energy: -1.072 local terms energy: -74.329377 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -19.604 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: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -201.988858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.988858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.988858 (E_RNA) where: Base-Base interactions energy: -126.961 where: short stacking energy: -60.520 Base-Backbone interact. energy: -1.153 local terms energy: -73.875397 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -14.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -202.766323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.766323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.766323 (E_RNA) where: Base-Base interactions energy: -125.904 where: short stacking energy: -70.884 Base-Backbone interact. energy: -0.401 local terms energy: -76.461198 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -11.422 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -21.236 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: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -173.396500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.396500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.396500 (E_RNA) where: Base-Base interactions energy: -105.369 where: short stacking energy: -46.630 Base-Backbone interact. energy: -0.103 local terms energy: -67.924689 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -12.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -150.774827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.774827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.774827 (E_RNA) where: Base-Base interactions energy: -92.172 where: short stacking energy: -46.325 Base-Backbone interact. energy: -0.007 local terms energy: -58.595302 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -10.350 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -13.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -85.305255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.305255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.305255 (E_RNA) where: Base-Base interactions energy: -26.901 where: short stacking energy: -26.901 Base-Backbone interact. energy: -0.108 local terms energy: -58.296657 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -11.663 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -104.170722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.170722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.170722 (E_RNA) where: Base-Base interactions energy: -58.118 where: short stacking energy: -27.123 Base-Backbone interact. energy: -0.152 local terms energy: -45.901214 where: bonds (distance) C4'-P energy: -6.033 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: 1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -75.035520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.035520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.035520 (E_RNA) where: Base-Base interactions energy: -29.516 where: short stacking energy: -29.516 Base-Backbone interact. energy: -0.160 local terms energy: -45.359709 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: 2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -87.594014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.594014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.594014 (E_RNA) where: Base-Base interactions energy: -36.720 where: short stacking energy: -36.720 Base-Backbone interact. energy: -0.561 local terms energy: -50.313027 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -9.526 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -235.479360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.479360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.479360 (E_RNA) where: Base-Base interactions energy: -154.815 where: short stacking energy: -60.698 Base-Backbone interact. energy: -0.129 local terms energy: -80.534884 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -223.376898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.376898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.376898 (E_RNA) where: Base-Base interactions energy: -150.574 where: short stacking energy: -52.191 Base-Backbone interact. energy: -0.119 local terms energy: -72.683640 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -15.722 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: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -207.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.511666 (E_RNA) where: Base-Base interactions energy: -127.775 where: short stacking energy: -63.329 Base-Backbone interact. energy: -1.240 local terms energy: -78.495866 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -189.445165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.445165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.445165 (E_RNA) where: Base-Base interactions energy: -116.076 where: short stacking energy: -49.672 Base-Backbone interact. energy: -0.174 local terms energy: -73.195305 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -179.834573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.834573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.834573 (E_RNA) where: Base-Base interactions energy: -118.879 where: short stacking energy: -57.218 Base-Backbone interact. energy: -0.432 local terms energy: -60.523391 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -10.502 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -15.509 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: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -117.344163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.344163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.344163 (E_RNA) where: Base-Base interactions energy: -55.655 where: short stacking energy: -36.241 Base-Backbone interact. energy: -0.162 local terms energy: -61.527315 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -4.366 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: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -98.368212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.368212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.368212 (E_RNA) where: Base-Base interactions energy: -37.436 where: short stacking energy: -37.436 Base-Backbone interact. energy: -0.069 local terms energy: -60.863974 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -96.614578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.614578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.614578 (E_RNA) where: Base-Base interactions energy: -39.719 where: short stacking energy: -39.719 Base-Backbone interact. energy: -0.051 local terms energy: -56.844665 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -4.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -98.080035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.080035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.080035 (E_RNA) where: Base-Base interactions energy: -42.765 where: short stacking energy: -34.938 Base-Backbone interact. energy: -0.146 local terms energy: -55.169172 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -6.187 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: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -93.804811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.804811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.804811 (E_RNA) where: Base-Base interactions energy: -38.282 where: short stacking energy: -37.395 Base-Backbone interact. energy: -0.183 local terms energy: -55.340216 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -236.277524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.277524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.277524 (E_RNA) where: Base-Base interactions energy: -161.698 where: short stacking energy: -64.905 Base-Backbone interact. energy: -0.325 local terms energy: -74.253916 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -228.195082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.195082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.195082 (E_RNA) where: Base-Base interactions energy: -160.006 where: short stacking energy: -61.967 Base-Backbone interact. energy: -1.084 local terms energy: -67.105621 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -10.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -196.774473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.774473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.774473 (E_RNA) where: Base-Base interactions energy: -119.877 where: short stacking energy: -58.685 Base-Backbone interact. energy: -0.048 local terms energy: -76.849996 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -18.018 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: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -187.311047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.311047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.311047 (E_RNA) where: Base-Base interactions energy: -119.600 where: short stacking energy: -51.240 Base-Backbone interact. energy: 0.087 local terms energy: -67.797709 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -11.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -173.081773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.081773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.081773 (E_RNA) where: Base-Base interactions energy: -102.068 where: short stacking energy: -50.029 Base-Backbone interact. energy: -0.924 local terms energy: -70.090232 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -12.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -93.088706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.088706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.088706 (E_RNA) where: Base-Base interactions energy: -36.175 where: short stacking energy: -31.254 Base-Backbone interact. energy: -0.139 local terms energy: -56.774543 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -6.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -108.562144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.562144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.562144 (E_RNA) where: Base-Base interactions energy: -61.420 where: short stacking energy: -28.995 Base-Backbone interact. energy: -0.109 local terms energy: -47.033206 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -10.939 flat angles C4'-P-C4' energy: -11.671 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -4.663 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: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -93.843459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.843459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.843459 (E_RNA) where: Base-Base interactions energy: -43.038 where: short stacking energy: -42.208 Base-Backbone interact. energy: -0.080 local terms energy: -50.725706 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -9.607 flat angles P-C4'-P energy: -5.505 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: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -103.891314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.891314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.891314 (E_RNA) where: Base-Base interactions energy: -46.842 where: short stacking energy: -32.938 Base-Backbone interact. energy: -0.643 local terms energy: -56.405931 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -92.546867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.546867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.546867 (E_RNA) where: Base-Base interactions energy: -49.180 where: short stacking energy: -43.939 Base-Backbone interact. energy: 0.903 local terms energy: -44.270330 where: bonds (distance) C4'-P energy: -7.432 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -2.708 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -232.115923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.115923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.115923 (E_RNA) where: Base-Base interactions energy: -157.515 where: short stacking energy: -65.537 Base-Backbone interact. energy: -0.617 local terms energy: -73.984064 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -14.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -229.933854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.933854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.933854 (E_RNA) where: Base-Base interactions energy: -163.754 where: short stacking energy: -57.049 Base-Backbone interact. energy: -0.243 local terms energy: -65.936680 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -4.768 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -204.632090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.632090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.632090 (E_RNA) where: Base-Base interactions energy: -135.177 where: short stacking energy: -61.673 Base-Backbone interact. energy: 1.349 local terms energy: -70.803578 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -17.627 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: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -192.291273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.291273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.291273 (E_RNA) where: Base-Base interactions energy: -130.534 where: short stacking energy: -65.455 Base-Backbone interact. energy: -0.182 local terms energy: -61.576067 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -18.366 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: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -179.497247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.497247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.497247 (E_RNA) where: Base-Base interactions energy: -113.125 where: short stacking energy: -63.289 Base-Backbone interact. energy: -0.619 local terms energy: -65.752984 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -8.248 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -16.670 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: 392 Temperature: 1.150000 Total energy: -95.342415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.342415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.342415 (E_RNA) where: Base-Base interactions energy: -41.110 where: short stacking energy: -41.110 Base-Backbone interact. energy: -0.011 local terms energy: -54.221037 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -7.288 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -103.434161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.434161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.434161 (E_RNA) where: Base-Base interactions energy: -40.951 where: short stacking energy: -29.317 Base-Backbone interact. energy: -0.373 local terms energy: -62.109401 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -6.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -81.599856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.599856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.599856 (E_RNA) where: Base-Base interactions energy: -31.677 where: short stacking energy: -31.677 Base-Backbone interact. energy: -0.259 local terms energy: -49.663218 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -11.076 flat angles C4'-P-C4' energy: -7.384 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -7.506 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: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -82.390286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.390286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.390286 (E_RNA) where: Base-Base interactions energy: -32.778 where: short stacking energy: -31.346 Base-Backbone interact. energy: 1.541 local terms energy: -51.152862 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -9.024 flat angles C4'-P-C4' energy: -10.662 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -75.815502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.815502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.815502 (E_RNA) where: Base-Base interactions energy: -23.937 where: short stacking energy: -23.937 Base-Backbone interact. energy: -0.552 local terms energy: -51.326790 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -0.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -235.989943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.989943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.989943 (E_RNA) where: Base-Base interactions energy: -162.129 where: short stacking energy: -61.593 Base-Backbone interact. energy: 0.071 local terms energy: -73.932199 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -233.538579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.538579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.538579 (E_RNA) where: Base-Base interactions energy: -160.870 where: short stacking energy: -58.611 Base-Backbone interact. energy: -0.085 local terms energy: -72.583930 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -17.862 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: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -199.498619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.498619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.498619 (E_RNA) where: Base-Base interactions energy: -124.300 where: short stacking energy: -51.702 Base-Backbone interact. energy: -0.476 local terms energy: -74.723374 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -15.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -196.373184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.373184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.373184 (E_RNA) where: Base-Base interactions energy: -122.258 where: short stacking energy: -55.574 Base-Backbone interact. energy: -1.054 local terms energy: -73.061519 where: bonds (distance) C4'-P energy: -11.360 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -187.545886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.545886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.545886 (E_RNA) where: Base-Base interactions energy: -121.367 where: short stacking energy: -56.676 Base-Backbone interact. energy: -0.179 local terms energy: -65.999419 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -101.745559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.745559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.745559 (E_RNA) where: Base-Base interactions energy: -44.718 where: short stacking energy: -40.342 Base-Backbone interact. energy: -0.171 local terms energy: -56.856485 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -6.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -99.132426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.132426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.132426 (E_RNA) where: Base-Base interactions energy: -51.388 where: short stacking energy: -35.696 Base-Backbone interact. energy: -0.485 local terms energy: -47.260160 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -10.907 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -99.808932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.808932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.808932 (E_RNA) where: Base-Base interactions energy: -40.736 where: short stacking energy: -40.736 Base-Backbone interact. energy: 0.343 local terms energy: -59.416085 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -81.633321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.633321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.633321 (E_RNA) where: Base-Base interactions energy: -29.933 where: short stacking energy: -25.787 Base-Backbone interact. energy: -0.548 local terms energy: -51.152687 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -12.289 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: -2.202 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: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -94.526852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.526852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.526852 (E_RNA) where: Base-Base interactions energy: -37.989 where: short stacking energy: -25.289 Base-Backbone interact. energy: 0.074 local terms energy: -56.611468 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -3.421 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: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -238.119716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.119716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.119716 (E_RNA) where: Base-Base interactions energy: -154.422 where: short stacking energy: -68.258 Base-Backbone interact. energy: 1.091 local terms energy: -84.788921 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -20.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -237.459429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.459429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.459429 (E_RNA) where: Base-Base interactions energy: -159.620 where: short stacking energy: -63.859 Base-Backbone interact. energy: -1.170 local terms energy: -76.669720 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -195.059662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.059662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.059662 (E_RNA) where: Base-Base interactions energy: -124.592 where: short stacking energy: -62.893 Base-Backbone interact. energy: -0.142 local terms energy: -70.326015 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -192.820746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.820746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.820746 (E_RNA) where: Base-Base interactions energy: -114.637 where: short stacking energy: -46.004 Base-Backbone interact. energy: -0.058 local terms energy: -78.126558 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -16.551 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: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -178.102197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.102197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.102197 (E_RNA) where: Base-Base interactions energy: -109.627 where: short stacking energy: -57.466 Base-Backbone interact. energy: -0.089 local terms energy: -68.386286 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -10.730 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -16.594 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: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -101.193568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.193568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.193568 (E_RNA) where: Base-Base interactions energy: -51.577 where: short stacking energy: -45.099 Base-Backbone interact. energy: -0.102 local terms energy: -49.514668 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: 0.497 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -97.373109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.373109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.373109 (E_RNA) where: Base-Base interactions energy: -37.932 where: short stacking energy: -37.452 Base-Backbone interact. energy: -0.082 local terms energy: -59.358860 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -9.975 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -6.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -87.555061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.555061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.555061 (E_RNA) where: Base-Base interactions energy: -29.621 where: short stacking energy: -28.787 Base-Backbone interact. energy: -1.216 local terms energy: -56.717926 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: 1.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -79.005614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.005614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.005614 (E_RNA) where: Base-Base interactions energy: -24.401 where: short stacking energy: -24.206 Base-Backbone interact. energy: -0.239 local terms energy: -54.365779 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -9.431 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -89.787599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.787599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.787599 (E_RNA) where: Base-Base interactions energy: -30.742 where: short stacking energy: -28.965 Base-Backbone interact. energy: -0.539 local terms energy: -58.506329 where: bonds (distance) C4'-P energy: -8.964 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -237.146916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.146916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.146916 (E_RNA) where: Base-Base interactions energy: -162.862 where: short stacking energy: -63.439 Base-Backbone interact. energy: -0.833 local terms energy: -73.451291 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -233.625664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.625664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.625664 (E_RNA) where: Base-Base interactions energy: -161.207 where: short stacking energy: -62.367 Base-Backbone interact. energy: -0.125 local terms energy: -72.294615 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -18.129 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: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -194.494861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.494861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.494861 (E_RNA) where: Base-Base interactions energy: -122.252 where: short stacking energy: -52.641 Base-Backbone interact. energy: -0.386 local terms energy: -71.856015 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -182.750741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.750741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.750741 (E_RNA) where: Base-Base interactions energy: -115.729 where: short stacking energy: -52.944 Base-Backbone interact. energy: -1.176 local terms energy: -65.846647 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -12.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -169.178807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.178807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.178807 (E_RNA) where: Base-Base interactions energy: -107.869 where: short stacking energy: -39.522 Base-Backbone interact. energy: -0.061 local terms energy: -61.248793 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -10.704 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -114.527491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.527491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.527491 (E_RNA) where: Base-Base interactions energy: -48.912 where: short stacking energy: -48.912 Base-Backbone interact. energy: -0.106 local terms energy: -65.508903 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -11.565 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: 395 Temperature: 1.200000 Total energy: -91.468217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.468217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.468217 (E_RNA) where: Base-Base interactions energy: -29.046 where: short stacking energy: -29.046 Base-Backbone interact. energy: -0.164 local terms energy: -62.257974 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -10.493 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -8.354 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: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -90.032822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.032822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.032822 (E_RNA) where: Base-Base interactions energy: -55.963 where: short stacking energy: -38.115 Base-Backbone interact. energy: -0.011 local terms energy: -34.058834 where: bonds (distance) C4'-P energy: -6.389 bonds (distance) P-C4' energy: -10.118 flat angles C4'-P-C4' energy: -10.297 flat angles P-C4'-P energy: -3.120 tors. eta vs tors. theta energy: -4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -90.904741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.904741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.904741 (E_RNA) where: Base-Base interactions energy: -43.427 where: short stacking energy: -30.041 Base-Backbone interact. energy: -0.598 local terms energy: -46.879782 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -10.403 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -74.190815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.190815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.190815 (E_RNA) where: Base-Base interactions energy: -22.040 where: short stacking energy: -19.778 Base-Backbone interact. energy: -0.181 local terms energy: -51.969737 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -3.658 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -242.709075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.709075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.709075 (E_RNA) where: Base-Base interactions energy: -162.283 where: short stacking energy: -62.129 Base-Backbone interact. energy: 0.529 local terms energy: -80.955212 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -13.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -229.123800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.123800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.123800 (E_RNA) where: Base-Base interactions energy: -152.958 where: short stacking energy: -63.325 Base-Backbone interact. energy: -0.323 local terms energy: -75.842973 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -20.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -202.505833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.505833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.505833 (E_RNA) where: Base-Base interactions energy: -126.558 where: short stacking energy: -61.417 Base-Backbone interact. energy: -0.010 local terms energy: -75.938051 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -16.299 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: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -196.012503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.012503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.012503 (E_RNA) where: Base-Base interactions energy: -121.463 where: short stacking energy: -70.670 Base-Backbone interact. energy: -0.101 local terms energy: -74.448381 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -12.066 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -180.114423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.114423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.114423 (E_RNA) where: Base-Base interactions energy: -110.689 where: short stacking energy: -48.776 Base-Backbone interact. energy: 0.226 local terms energy: -69.651972 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -11.326 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: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -102.591591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.591591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.591591 (E_RNA) where: Base-Base interactions energy: -43.836 where: short stacking energy: -43.311 Base-Backbone interact. energy: -0.105 local terms energy: -58.651219 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -3.133 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: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -93.905802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.905802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.905802 (E_RNA) where: Base-Base interactions energy: -38.703 where: short stacking energy: -30.302 Base-Backbone interact. energy: 2.005 local terms energy: -57.208101 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -90.927749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.927749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.927749 (E_RNA) where: Base-Base interactions energy: -33.606 where: short stacking energy: -33.606 Base-Backbone interact. energy: -0.242 local terms energy: -57.080463 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -10.416 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -92.629267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.629267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.629267 (E_RNA) where: Base-Base interactions energy: -38.732 where: short stacking energy: -31.424 Base-Backbone interact. energy: -0.866 local terms energy: -53.030515 where: bonds (distance) C4'-P energy: -8.638 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -79.163603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.163603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.163603 (E_RNA) where: Base-Base interactions energy: -35.947 where: short stacking energy: -34.551 Base-Backbone interact. energy: -0.174 local terms energy: -43.043073 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -9.781 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: 3.186 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: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -242.199915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.199915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.199915 (E_RNA) where: Base-Base interactions energy: -165.590 where: short stacking energy: -63.281 Base-Backbone interact. energy: 0.650 local terms energy: -77.259965 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -239.314109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.314109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.314109 (E_RNA) where: Base-Base interactions energy: -163.281 where: short stacking energy: -72.521 Base-Backbone interact. energy: -0.102 local terms energy: -75.931684 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -11.407 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -192.595025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.595025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.595025 (E_RNA) where: Base-Base interactions energy: -114.096 where: short stacking energy: -56.509 Base-Backbone interact. energy: -0.015 local terms energy: -78.484285 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -187.579911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.579911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.579911 (E_RNA) where: Base-Base interactions energy: -113.990 where: short stacking energy: -56.560 Base-Backbone interact. energy: -0.074 local terms energy: -73.515103 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -188.791580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.791580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.791580 (E_RNA) where: Base-Base interactions energy: -118.922 where: short stacking energy: -57.550 Base-Backbone interact. energy: -0.005 local terms energy: -69.864624 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -14.310 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: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -102.697397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.697397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.697397 (E_RNA) where: Base-Base interactions energy: -49.400 where: short stacking energy: -35.620 Base-Backbone interact. energy: -0.428 local terms energy: -52.869456 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -3.209 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -113.000338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.000338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.000338 (E_RNA) where: Base-Base interactions energy: -48.005 where: short stacking energy: -48.005 Base-Backbone interact. energy: -0.158 local terms energy: -64.837884 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -9.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -89.320000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.320000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.320000 (E_RNA) where: Base-Base interactions energy: -34.645 where: short stacking energy: -34.645 Base-Backbone interact. energy: -0.110 local terms energy: -54.565310 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -4.714 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: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -114.103594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.103594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.103594 (E_RNA) where: Base-Base interactions energy: -58.716 where: short stacking energy: -23.591 Base-Backbone interact. energy: -0.130 local terms energy: -55.258172 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -3.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -145.976344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.976344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.976344 (E_RNA) where: Base-Base interactions energy: -86.877 where: short stacking energy: -42.946 Base-Backbone interact. energy: 0.451 local terms energy: -59.550121 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -235.742322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.742322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.742322 (E_RNA) where: Base-Base interactions energy: -157.204 where: short stacking energy: -59.456 Base-Backbone interact. energy: -0.204 local terms energy: -78.334385 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -231.925504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.925504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.925504 (E_RNA) where: Base-Base interactions energy: -151.154 where: short stacking energy: -60.921 Base-Backbone interact. energy: -0.325 local terms energy: -80.446286 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -18.737 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: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -202.772661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.772661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.772661 (E_RNA) where: Base-Base interactions energy: -134.460 where: short stacking energy: -71.703 Base-Backbone interact. energy: -0.003 local terms energy: -68.309358 where: bonds (distance) C4'-P energy: -9.482 bonds (distance) P-C4' energy: -11.929 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -192.928992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.928992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.928992 (E_RNA) where: Base-Base interactions energy: -120.581 where: short stacking energy: -53.373 Base-Backbone interact. energy: -0.091 local terms energy: -72.256625 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -16.290 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: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -185.972990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.972990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.972990 (E_RNA) where: Base-Base interactions energy: -112.519 where: short stacking energy: -52.410 Base-Backbone interact. energy: -0.060 local terms energy: -73.394263 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -16.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -110.682480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.682480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.682480 (E_RNA) where: Base-Base interactions energy: -51.945 where: short stacking energy: -40.234 Base-Backbone interact. energy: -0.268 local terms energy: -58.468935 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -99.673970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.673970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.673970 (E_RNA) where: Base-Base interactions energy: -38.336 where: short stacking energy: -37.157 Base-Backbone interact. energy: -0.051 local terms energy: -61.287397 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -5.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -84.838330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.838330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.838330 (E_RNA) where: Base-Base interactions energy: -26.588 where: short stacking energy: -26.588 Base-Backbone interact. energy: 0.417 local terms energy: -58.667589 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -9.908 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: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -154.244164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.244164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.244164 (E_RNA) where: Base-Base interactions energy: -89.389 where: short stacking energy: -45.209 Base-Backbone interact. energy: -0.485 local terms energy: -64.370526 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -11.258 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: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -77.736782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.736782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.736782 (E_RNA) where: Base-Base interactions energy: -36.530 where: short stacking energy: -22.034 Base-Backbone interact. energy: -1.169 local terms energy: -40.037857 where: bonds (distance) C4'-P energy: -9.320 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -11.093 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: 5.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -243.756027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.756027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.756027 (E_RNA) where: Base-Base interactions energy: -160.147 where: short stacking energy: -64.038 Base-Backbone interact. energy: -0.109 local terms energy: -83.499342 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -12.475 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: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -203.047898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.047898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.047898 (E_RNA) where: Base-Base interactions energy: -127.843 where: short stacking energy: -65.814 Base-Backbone interact. energy: -0.002 local terms energy: -75.203035 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -228.572726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.572726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.572726 (E_RNA) where: Base-Base interactions energy: -154.394 where: short stacking energy: -57.647 Base-Backbone interact. energy: 0.648 local terms energy: -74.826622 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -193.329676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.329676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.329676 (E_RNA) where: Base-Base interactions energy: -124.830 where: short stacking energy: -56.614 Base-Backbone interact. energy: -0.148 local terms energy: -68.351474 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -13.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -174.125423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.125423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.125423 (E_RNA) where: Base-Base interactions energy: -103.059 where: short stacking energy: -49.820 Base-Backbone interact. energy: -1.098 local terms energy: -69.968748 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -13.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -139.199475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.199475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.199475 (E_RNA) where: Base-Base interactions energy: -73.331 where: short stacking energy: -39.697 Base-Backbone interact. energy: -0.104 local terms energy: -65.764500 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -9.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -107.852920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.852920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.852920 (E_RNA) where: Base-Base interactions energy: -48.480 where: short stacking energy: -29.976 Base-Backbone interact. energy: 0.321 local terms energy: -59.694345 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -6.054 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: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -121.415562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.415562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.415562 (E_RNA) where: Base-Base interactions energy: -64.322 where: short stacking energy: -33.769 Base-Backbone interact. energy: -0.621 local terms energy: -56.472315 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -5.826 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: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -87.726173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.726173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.726173 (E_RNA) where: Base-Base interactions energy: -39.325 where: short stacking energy: -39.325 Base-Backbone interact. energy: -0.035 local terms energy: -48.366325 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -6.782 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -8.465 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: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -94.063953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.063953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.063953 (E_RNA) where: Base-Base interactions energy: -39.427 where: short stacking energy: -23.976 Base-Backbone interact. energy: -0.031 local terms energy: -54.606605 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: 3.110 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: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -234.378772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.378772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.378772 (E_RNA) where: Base-Base interactions energy: -150.912 where: short stacking energy: -61.215 Base-Backbone interact. energy: -0.100 local terms energy: -83.366908 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -18.986 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: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -204.699287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.699287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.699287 (E_RNA) where: Base-Base interactions energy: -128.184 where: short stacking energy: -63.312 Base-Backbone interact. energy: -0.009 local terms energy: -76.506758 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -15.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -200.253020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.253020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.253020 (E_RNA) where: Base-Base interactions energy: -130.196 where: short stacking energy: -64.723 Base-Backbone interact. energy: -0.004 local terms energy: -70.052676 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -10.737 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -16.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -214.155688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.155688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.155688 (E_RNA) where: Base-Base interactions energy: -144.075 where: short stacking energy: -45.419 Base-Backbone interact. energy: 0.668 local terms energy: -70.748500 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -11.093 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: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -192.719608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.719608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.719608 (E_RNA) where: Base-Base interactions energy: -126.723 where: short stacking energy: -60.720 Base-Backbone interact. energy: -0.008 local terms energy: -65.988431 where: bonds (distance) C4'-P energy: -10.354 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -7.760 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: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -111.568369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.568369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.568369 (E_RNA) where: Base-Base interactions energy: -44.605 where: short stacking energy: -32.263 Base-Backbone interact. energy: -0.121 local terms energy: -66.842968 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -115.104505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.104505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.104505 (E_RNA) where: Base-Base interactions energy: -54.281 where: short stacking energy: -42.538 Base-Backbone interact. energy: -0.275 local terms energy: -60.548605 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -117.651778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.651778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.651778 (E_RNA) where: Base-Base interactions energy: -60.586 where: short stacking energy: -29.007 Base-Backbone interact. energy: 0.190 local terms energy: -57.255659 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -1.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -90.969622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.969622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.969622 (E_RNA) where: Base-Base interactions energy: -39.602 where: short stacking energy: -32.332 Base-Backbone interact. energy: 0.244 local terms energy: -51.611679 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -5.912 tors. eta vs tors. theta energy: -3.961 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: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -78.779957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.779957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.779957 (E_RNA) where: Base-Base interactions energy: -27.255 where: short stacking energy: -27.043 Base-Backbone interact. energy: -0.041 local terms energy: -51.483648 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -3.355 tors. eta vs tors. theta energy: -0.094 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: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -236.021302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.021302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.021302 (E_RNA) where: Base-Base interactions energy: -159.564 where: short stacking energy: -54.596 Base-Backbone interact. energy: -0.146 local terms energy: -76.310982 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -203.824085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.824085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.824085 (E_RNA) where: Base-Base interactions energy: -123.643 where: short stacking energy: -60.777 Base-Backbone interact. energy: -0.427 local terms energy: -79.754396 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -12.986 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: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -204.669575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.669575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.669575 (E_RNA) where: Base-Base interactions energy: -136.261 where: short stacking energy: -60.299 Base-Backbone interact. energy: -0.024 local terms energy: -68.385125 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -11.133 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -12.322 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: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -197.489563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.489563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.489563 (E_RNA) where: Base-Base interactions energy: -122.618 where: short stacking energy: -57.539 Base-Backbone interact. energy: -0.114 local terms energy: -74.757063 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -219.637272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.637272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.637272 (E_RNA) where: Base-Base interactions energy: -159.016 where: short stacking energy: -56.919 Base-Backbone interact. energy: -0.379 local terms energy: -60.243160 where: bonds (distance) C4'-P energy: -10.238 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -4.655 tors. eta vs tors. theta energy: -17.190 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: 401 Temperature: 1.150000 Total energy: -98.291553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.291553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.291553 (E_RNA) where: Base-Base interactions energy: -45.833 where: short stacking energy: -19.302 Base-Backbone interact. energy: -1.617 local terms energy: -50.841736 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: 1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -165.151372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.151372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.151372 (E_RNA) where: Base-Base interactions energy: -111.607 where: short stacking energy: -50.673 Base-Backbone interact. energy: -0.110 local terms energy: -53.434481 where: bonds (distance) C4'-P energy: -8.726 bonds (distance) P-C4' energy: -10.554 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -15.922 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: 401 Temperature: 1.250000 Total energy: -107.876526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.876526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.876526 (E_RNA) where: Base-Base interactions energy: -49.111 where: short stacking energy: -49.111 Base-Backbone interact. energy: -1.108 local terms energy: -57.657546 where: bonds (distance) C4'-P energy: -9.598 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -4.015 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -91.367078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.367078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.367078 (E_RNA) where: Base-Base interactions energy: -38.554 where: short stacking energy: -38.124 Base-Backbone interact. energy: -0.133 local terms energy: -52.679918 where: bonds (distance) C4'-P energy: -8.069 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -10.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -88.711353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.711353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.711353 (E_RNA) where: Base-Base interactions energy: -44.064 where: short stacking energy: -25.946 Base-Backbone interact. energy: -0.498 local terms energy: -44.149975 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -12.375 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -6.128 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: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -208.640886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.640886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.640886 (E_RNA) where: Base-Base interactions energy: -131.939 where: short stacking energy: -67.716 Base-Backbone interact. energy: -0.003 local terms energy: -76.698996 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -236.502573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.502573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.502573 (E_RNA) where: Base-Base interactions energy: -163.748 where: short stacking energy: -64.636 Base-Backbone interact. energy: -0.101 local terms energy: -72.652999 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -5.781 tors. eta vs tors. theta energy: -17.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -209.491059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.491059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.491059 (E_RNA) where: Base-Base interactions energy: -130.078 where: short stacking energy: -67.376 Base-Backbone interact. energy: -0.018 local terms energy: -79.395253 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -21.413 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: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -194.506607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.506607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.506607 (E_RNA) where: Base-Base interactions energy: -122.452 where: short stacking energy: -58.496 Base-Backbone interact. energy: 0.502 local terms energy: -72.556190 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -13.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -212.855632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.855632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.855632 (E_RNA) where: Base-Base interactions energy: -144.413 where: short stacking energy: -59.972 Base-Backbone interact. energy: 0.578 local terms energy: -69.020541 where: bonds (distance) C4'-P energy: -9.471 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -17.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -113.295736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.295736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.295736 (E_RNA) where: Base-Base interactions energy: -64.170 where: short stacking energy: -39.394 Base-Backbone interact. energy: 0.363 local terms energy: -49.488713 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -8.576 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -0.457 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: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -175.825926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.825926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.825926 (E_RNA) where: Base-Base interactions energy: -120.178 where: short stacking energy: -53.617 Base-Backbone interact. energy: -0.104 local terms energy: -55.543831 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -1.841 tors. eta vs tors. theta energy: -12.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -89.462421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.462421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.462421 (E_RNA) where: Base-Base interactions energy: -36.203 where: short stacking energy: -25.862 Base-Backbone interact. energy: -0.154 local terms energy: -53.105545 where: bonds (distance) C4'-P energy: -8.737 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -13.392 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: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -85.040689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.040689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.040689 (E_RNA) where: Base-Base interactions energy: -33.852 where: short stacking energy: -29.982 Base-Backbone interact. energy: -0.208 local terms energy: -50.980982 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -80.052406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.052406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.052406 (E_RNA) where: Base-Base interactions energy: -40.538 where: short stacking energy: -22.896 Base-Backbone interact. energy: -0.190 local terms energy: -39.324707 where: bonds (distance) C4'-P energy: -8.257 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -7.455 flat angles P-C4'-P energy: -5.789 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: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -203.814047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.814047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.814047 (E_RNA) where: Base-Base interactions energy: -125.423 where: short stacking energy: -60.957 Base-Backbone interact. energy: -0.180 local terms energy: -78.211319 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -19.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -227.304772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.304772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.304772 (E_RNA) where: Base-Base interactions energy: -153.806 where: short stacking energy: -64.016 Base-Backbone interact. energy: -0.128 local terms energy: -73.371052 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -16.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -217.696398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.696398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.696398 (E_RNA) where: Base-Base interactions energy: -135.973 where: short stacking energy: -74.043 Base-Backbone interact. energy: -0.009 local terms energy: -81.714284 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -22.007 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: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -222.221996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.221996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.221996 (E_RNA) where: Base-Base interactions energy: -153.290 where: short stacking energy: -57.387 Base-Backbone interact. energy: -0.194 local terms energy: -68.738048 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -177.908059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.908059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.908059 (E_RNA) where: Base-Base interactions energy: -108.686 where: short stacking energy: -47.645 Base-Backbone interact. energy: -0.498 local terms energy: -68.724190 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -11.269 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -13.602 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: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -176.998430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.998430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.998430 (E_RNA) where: Base-Base interactions energy: -104.806 where: short stacking energy: -50.150 Base-Backbone interact. energy: -0.004 local terms energy: -72.189109 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -16.955 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: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -123.421645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.421645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.421645 (E_RNA) where: Base-Base interactions energy: -59.409 where: short stacking energy: -37.006 Base-Backbone interact. energy: -0.231 local terms energy: -63.781585 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -100.382040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.382040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.382040 (E_RNA) where: Base-Base interactions energy: -46.987 where: short stacking energy: -21.099 Base-Backbone interact. energy: -0.191 local terms energy: -53.204351 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -6.448 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -91.473753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.473753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.473753 (E_RNA) where: Base-Base interactions energy: -31.254 where: short stacking energy: -26.429 Base-Backbone interact. energy: -0.656 local terms energy: -59.563769 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -11.987 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -9.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -87.922326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.922326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.922326 (E_RNA) where: Base-Base interactions energy: -34.081 where: short stacking energy: -34.081 Base-Backbone interact. energy: -0.102 local terms energy: -53.739685 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: 1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -237.007188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.007188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.007188 (E_RNA) where: Base-Base interactions energy: -162.756 where: short stacking energy: -58.731 Base-Backbone interact. energy: -0.541 local terms energy: -73.709496 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -13.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -202.389943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.389943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.389943 (E_RNA) where: Base-Base interactions energy: -127.188 where: short stacking energy: -59.508 Base-Backbone interact. energy: -0.385 local terms energy: -74.816772 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -15.111 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: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -217.528333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.528333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.528333 (E_RNA) where: Base-Base interactions energy: -149.229 where: short stacking energy: -61.911 Base-Backbone interact. energy: -0.289 local terms energy: -68.010732 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -3.456 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -194.404535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.404535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.404535 (E_RNA) where: Base-Base interactions energy: -125.102 where: short stacking energy: -59.416 Base-Backbone interact. energy: -0.099 local terms energy: -69.202982 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -191.204410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.204410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.204410 (E_RNA) where: Base-Base interactions energy: -119.058 where: short stacking energy: -65.599 Base-Backbone interact. energy: -0.105 local terms energy: -72.041124 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -11.463 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -157.478946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.478946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.478946 (E_RNA) where: Base-Base interactions energy: -96.553 where: short stacking energy: -39.966 Base-Backbone interact. energy: -0.041 local terms energy: -60.885094 where: bonds (distance) C4'-P energy: -9.597 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -137.768823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.768823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.768823 (E_RNA) where: Base-Base interactions energy: -68.977 where: short stacking energy: -34.846 Base-Backbone interact. energy: -0.020 local terms energy: -68.771380 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -11.019 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: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -87.108681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.108681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.108681 (E_RNA) where: Base-Base interactions energy: -36.618 where: short stacking energy: -36.618 Base-Backbone interact. energy: -0.148 local terms energy: -50.343047 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -10.613 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -4.836 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: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -97.879887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.879887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.879887 (E_RNA) where: Base-Base interactions energy: -39.455 where: short stacking energy: -37.801 Base-Backbone interact. energy: -1.102 local terms energy: -57.322539 where: bonds (distance) C4'-P energy: -9.377 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -10.555 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -8.597 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: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -86.224626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.224626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.224626 (E_RNA) where: Base-Base interactions energy: -32.770 where: short stacking energy: -32.770 Base-Backbone interact. energy: -0.057 local terms energy: -53.398133 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -8.767 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -231.994734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.994734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.994734 (E_RNA) where: Base-Base interactions energy: -158.079 where: short stacking energy: -56.110 Base-Backbone interact. energy: -0.951 local terms energy: -72.964225 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -225.580809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.580809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.580809 (E_RNA) where: Base-Base interactions energy: -153.201 where: short stacking energy: -61.748 Base-Backbone interact. energy: -0.104 local terms energy: -72.275818 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -14.576 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: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -192.307355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.307355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.307355 (E_RNA) where: Base-Base interactions energy: -115.757 where: short stacking energy: -50.793 Base-Backbone interact. energy: -0.158 local terms energy: -76.392696 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -18.826 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: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -201.709387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.709387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.709387 (E_RNA) where: Base-Base interactions energy: -122.339 where: short stacking energy: -57.479 Base-Backbone interact. energy: -0.929 local terms energy: -78.441745 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -16.848 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: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -187.713959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.713959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.713959 (E_RNA) where: Base-Base interactions energy: -126.293 where: short stacking energy: -63.216 Base-Backbone interact. energy: -0.374 local terms energy: -61.047654 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -9.423 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -16.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -186.084754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.084754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.084754 (E_RNA) where: Base-Base interactions energy: -115.069 where: short stacking energy: -46.065 Base-Backbone interact. energy: -0.202 local terms energy: -70.814151 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -13.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -127.887501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.887501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.887501 (E_RNA) where: Base-Base interactions energy: -76.807 where: short stacking energy: -30.050 Base-Backbone interact. energy: -0.213 local terms energy: -50.867452 where: bonds (distance) C4'-P energy: -7.938 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -91.207650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.207650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.207650 (E_RNA) where: Base-Base interactions energy: -32.473 where: short stacking energy: -26.505 Base-Backbone interact. energy: -0.032 local terms energy: -58.702775 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -82.972697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.972697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.972697 (E_RNA) where: Base-Base interactions energy: -41.829 where: short stacking energy: -26.947 Base-Backbone interact. energy: -0.451 local terms energy: -40.693447 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -6.084 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -80.913615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.913615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.913615 (E_RNA) where: Base-Base interactions energy: -26.208 where: short stacking energy: -14.112 Base-Backbone interact. energy: -0.201 local terms energy: -54.504273 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -242.839464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.839464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.839464 (E_RNA) where: Base-Base interactions energy: -164.870 where: short stacking energy: -61.648 Base-Backbone interact. energy: -0.751 local terms energy: -77.218238 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -10.811 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: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -233.796019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.796019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.796019 (E_RNA) where: Base-Base interactions energy: -159.861 where: short stacking energy: -64.423 Base-Backbone interact. energy: -0.549 local terms energy: -73.385943 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -18.394 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: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -215.196654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.196654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.196654 (E_RNA) where: Base-Base interactions energy: -146.178 where: short stacking energy: -62.611 Base-Backbone interact. energy: -0.780 local terms energy: -68.238959 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -15.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -194.792009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.792009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.792009 (E_RNA) where: Base-Base interactions energy: -121.326 where: short stacking energy: -59.825 Base-Backbone interact. energy: -0.020 local terms energy: -73.445789 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -17.515 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: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -180.307758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.307758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.307758 (E_RNA) where: Base-Base interactions energy: -107.837 where: short stacking energy: -47.877 Base-Backbone interact. energy: -0.110 local terms energy: -72.361295 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -11.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -182.656061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.656061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.656061 (E_RNA) where: Base-Base interactions energy: -110.796 where: short stacking energy: -51.022 Base-Backbone interact. energy: -0.415 local terms energy: -71.445263 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -110.410357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.410357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.410357 (E_RNA) where: Base-Base interactions energy: -55.143 where: short stacking energy: -35.673 Base-Backbone interact. energy: -0.151 local terms energy: -55.117027 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -5.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -96.870056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.870056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.870056 (E_RNA) where: Base-Base interactions energy: -31.408 where: short stacking energy: -27.265 Base-Backbone interact. energy: -0.124 local terms energy: -65.337260 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -93.426283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.426283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.426283 (E_RNA) where: Base-Base interactions energy: -38.881 where: short stacking energy: -37.044 Base-Backbone interact. energy: -0.184 local terms energy: -54.361207 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -7.765 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -104.484861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.484861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.484861 (E_RNA) where: Base-Base interactions energy: -47.188 where: short stacking energy: -30.232 Base-Backbone interact. energy: -0.163 local terms energy: -57.134398 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -241.138193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.138193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.138193 (E_RNA) where: Base-Base interactions energy: -167.782 where: short stacking energy: -61.828 Base-Backbone interact. energy: -0.198 local terms energy: -73.157397 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -16.823 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: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -231.260154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.260154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.260154 (E_RNA) where: Base-Base interactions energy: -168.053 where: short stacking energy: -65.534 Base-Backbone interact. energy: 0.271 local terms energy: -63.478254 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -212.777414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.777414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.777414 (E_RNA) where: Base-Base interactions energy: -144.921 where: short stacking energy: -66.648 Base-Backbone interact. energy: -0.552 local terms energy: -67.304584 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -189.870360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.870360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.870360 (E_RNA) where: Base-Base interactions energy: -121.108 where: short stacking energy: -61.078 Base-Backbone interact. energy: -0.001 local terms energy: -68.761126 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -15.935 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: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -190.943577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.943577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.943577 (E_RNA) where: Base-Base interactions energy: -127.153 where: short stacking energy: -52.297 Base-Backbone interact. energy: -0.903 local terms energy: -62.886975 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -4.108 tors. eta vs tors. theta energy: -13.194 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: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -187.335529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.335529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.335529 (E_RNA) where: Base-Base interactions energy: -117.834 where: short stacking energy: -43.821 Base-Backbone interact. energy: -0.992 local terms energy: -68.509871 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -11.057 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -16.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -89.118593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.118593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.118593 (E_RNA) where: Base-Base interactions energy: -24.432 where: short stacking energy: -24.432 Base-Backbone interact. energy: -0.315 local terms energy: -64.372313 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -8.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -105.656859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.656859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.656859 (E_RNA) where: Base-Base interactions energy: -51.788 where: short stacking energy: -29.867 Base-Backbone interact. energy: -0.285 local terms energy: -53.583868 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -10.784 flat angles P-C4'-P energy: -13.268 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: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -86.499389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.499389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.499389 (E_RNA) where: Base-Base interactions energy: -36.190 where: short stacking energy: -29.378 Base-Backbone interact. energy: -0.086 local terms energy: -50.222915 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -11.191 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: 0.357 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: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -111.869475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.869475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.869475 (E_RNA) where: Base-Base interactions energy: -70.265 where: short stacking energy: -31.411 Base-Backbone interact. energy: 0.235 local terms energy: -41.839084 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -245.270896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.270896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.270896 (E_RNA) where: Base-Base interactions energy: -166.615 where: short stacking energy: -63.910 Base-Backbone interact. energy: -0.127 local terms energy: -78.529254 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -19.879 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: 408 Temperature: 0.950000 Total energy: -234.700124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.700124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.700124 (E_RNA) where: Base-Base interactions energy: -155.698 where: short stacking energy: -59.183 Base-Backbone interact. energy: 0.591 local terms energy: -79.592560 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -16.553 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: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -208.258841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.258841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.258841 (E_RNA) where: Base-Base interactions energy: -129.309 where: short stacking energy: -67.929 Base-Backbone interact. energy: -1.174 local terms energy: -77.776453 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -20.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -199.890680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.890680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.890680 (E_RNA) where: Base-Base interactions energy: -122.048 where: short stacking energy: -53.012 Base-Backbone interact. energy: -0.639 local terms energy: -77.203515 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -14.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -189.448363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.448363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.448363 (E_RNA) where: Base-Base interactions energy: -119.487 where: short stacking energy: -54.646 Base-Backbone interact. energy: -0.009 local terms energy: -69.952275 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -179.168321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.168321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.168321 (E_RNA) where: Base-Base interactions energy: -116.438 where: short stacking energy: -55.549 Base-Backbone interact. energy: 3.271 local terms energy: -66.001181 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -12.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -90.196489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.196489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.196489 (E_RNA) where: Base-Base interactions energy: -41.569 where: short stacking energy: -20.674 Base-Backbone interact. energy: -0.345 local terms energy: -48.282625 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -8.717 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: 3.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -94.186019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.186019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.186019 (E_RNA) where: Base-Base interactions energy: -43.252 where: short stacking energy: -25.572 Base-Backbone interact. energy: -0.492 local terms energy: -50.441757 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -12.856 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: 2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -92.462997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.462997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.462997 (E_RNA) where: Base-Base interactions energy: -42.128 where: short stacking energy: -36.966 Base-Backbone interact. energy: 0.330 local terms energy: -50.664246 where: bonds (distance) C4'-P energy: -8.938 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -101.760953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.760953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.760953 (E_RNA) where: Base-Base interactions energy: -44.920 where: short stacking energy: -30.364 Base-Backbone interact. energy: -0.205 local terms energy: -56.636255 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -11.052 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -8.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -237.342897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.342897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.342897 (E_RNA) where: Base-Base interactions energy: -161.177 where: short stacking energy: -67.191 Base-Backbone interact. energy: 0.136 local terms energy: -76.301045 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -18.365 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: 409 Temperature: 0.950000 Total energy: -230.330860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.330860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.330860 (E_RNA) where: Base-Base interactions energy: -156.077 where: short stacking energy: -63.433 Base-Backbone interact. energy: -0.100 local terms energy: -74.153753 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -17.659 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: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -202.810667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.810667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.810667 (E_RNA) where: Base-Base interactions energy: -128.399 where: short stacking energy: -67.302 Base-Backbone interact. energy: -0.738 local terms energy: -73.673477 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -215.106496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.106496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.106496 (E_RNA) where: Base-Base interactions energy: -151.754 where: short stacking energy: -68.882 Base-Backbone interact. energy: -0.226 local terms energy: -63.126071 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -13.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -181.103266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.103266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.103266 (E_RNA) where: Base-Base interactions energy: -112.304 where: short stacking energy: -49.965 Base-Backbone interact. energy: -0.301 local terms energy: -68.498593 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -13.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -178.108596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.108596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.108596 (E_RNA) where: Base-Base interactions energy: -113.252 where: short stacking energy: -60.465 Base-Backbone interact. energy: 1.573 local terms energy: -66.429594 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -12.025 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -14.418 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: 409 Temperature: 1.200000 Total energy: -96.603052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.603052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.603052 (E_RNA) where: Base-Base interactions energy: -36.008 where: short stacking energy: -35.488 Base-Backbone interact. energy: -0.689 local terms energy: -59.905428 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -7.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -99.798800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.798800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.798800 (E_RNA) where: Base-Base interactions energy: -39.814 where: short stacking energy: -39.386 Base-Backbone interact. energy: -0.780 local terms energy: -59.204365 where: bonds (distance) C4'-P energy: -11.513 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -6.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -103.294571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.294571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.294571 (E_RNA) where: Base-Base interactions energy: -46.981 where: short stacking energy: -46.336 Base-Backbone interact. energy: -0.042 local terms energy: -56.271017 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -79.343397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.343397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.343397 (E_RNA) where: Base-Base interactions energy: -31.270 where: short stacking energy: -24.824 Base-Backbone interact. energy: -0.918 local terms energy: -47.155056 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -11.374 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -1.555 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: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -238.954178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.954178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.954178 (E_RNA) where: Base-Base interactions energy: -161.625 where: short stacking energy: -58.217 Base-Backbone interact. energy: -0.204 local terms energy: -77.125661 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -228.828699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.828699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.828699 (E_RNA) where: Base-Base interactions energy: -152.025 where: short stacking energy: -60.464 Base-Backbone interact. energy: -0.452 local terms energy: -76.351689 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -18.274 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -195.791357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.791357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.791357 (E_RNA) where: Base-Base interactions energy: -124.200 where: short stacking energy: -57.029 Base-Backbone interact. energy: -1.097 local terms energy: -70.493769 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -203.487725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.487725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.487725 (E_RNA) where: Base-Base interactions energy: -127.429 where: short stacking energy: -55.325 Base-Backbone interact. energy: -0.944 local terms energy: -75.114964 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -19.310 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: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -180.398695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.398695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.398695 (E_RNA) where: Base-Base interactions energy: -112.218 where: short stacking energy: -52.020 Base-Backbone interact. energy: -0.810 local terms energy: -67.370809 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -174.744585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.744585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.744585 (E_RNA) where: Base-Base interactions energy: -111.592 where: short stacking energy: -53.688 Base-Backbone interact. energy: -1.688 local terms energy: -61.464202 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -12.147 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -15.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -97.537739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.537739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.537739 (E_RNA) where: Base-Base interactions energy: -40.161 where: short stacking energy: -36.013 Base-Backbone interact. energy: -0.103 local terms energy: -57.273063 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -5.289 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: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -99.997957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.997957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.997957 (E_RNA) where: Base-Base interactions energy: -37.680 where: short stacking energy: -37.680 Base-Backbone interact. energy: -0.014 local terms energy: -62.304318 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -98.564457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.564457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.564457 (E_RNA) where: Base-Base interactions energy: -59.150 where: short stacking energy: -33.273 Base-Backbone interact. energy: -0.427 local terms energy: -38.987444 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -4.252 flat angles C4'-P-C4' energy: -8.095 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -80.606478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.606478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.606478 (E_RNA) where: Base-Base interactions energy: -38.281 where: short stacking energy: -33.626 Base-Backbone interact. energy: 0.135 local terms energy: -42.460396 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -7.581 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -0.832 tors. eta vs tors. theta energy: -6.223 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: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -241.860750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.860750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.860750 (E_RNA) where: Base-Base interactions energy: -162.826 where: short stacking energy: -56.246 Base-Backbone interact. energy: 1.288 local terms energy: -80.322531 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -234.881926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.881926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.881926 (E_RNA) where: Base-Base interactions energy: -157.639 where: short stacking energy: -64.945 Base-Backbone interact. energy: -0.091 local terms energy: -77.152554 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -18.418 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: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -201.084991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.084991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.084991 (E_RNA) where: Base-Base interactions energy: -124.773 where: short stacking energy: -63.868 Base-Backbone interact. energy: -0.628 local terms energy: -75.683519 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -212.071401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.071401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.071401 (E_RNA) where: Base-Base interactions energy: -139.747 where: short stacking energy: -59.781 Base-Backbone interact. energy: -0.596 local terms energy: -71.728563 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -10.328 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -191.073804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.073804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.073804 (E_RNA) where: Base-Base interactions energy: -116.345 where: short stacking energy: -57.194 Base-Backbone interact. energy: -0.018 local terms energy: -74.710886 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -15.616 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: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -187.282262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.282262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.282262 (E_RNA) where: Base-Base interactions energy: -119.521 where: short stacking energy: -59.053 Base-Backbone interact. energy: -0.053 local terms energy: -67.707976 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -10.773 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -16.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -100.999950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.999950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.999950 (E_RNA) where: Base-Base interactions energy: -45.505 where: short stacking energy: -45.022 Base-Backbone interact. energy: -0.126 local terms energy: -55.369225 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -9.901 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -8.982 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: 411 Temperature: 1.250000 Total energy: -112.128700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.128700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.128700 (E_RNA) where: Base-Base interactions energy: -61.907 where: short stacking energy: -33.032 Base-Backbone interact. energy: 0.929 local terms energy: -51.149915 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -8.621 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -102.729171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.729171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.729171 (E_RNA) where: Base-Base interactions energy: -53.931 where: short stacking energy: -38.219 Base-Backbone interact. energy: 2.387 local terms energy: -51.185148 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -10.024 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -92.052210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.052210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.052210 (E_RNA) where: Base-Base interactions energy: -35.914 where: short stacking energy: -28.318 Base-Backbone interact. energy: -0.805 local terms energy: -55.333674 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -237.731848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.731848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.731848 (E_RNA) where: Base-Base interactions energy: -162.719 where: short stacking energy: -60.931 Base-Backbone interact. energy: -1.284 local terms energy: -73.729676 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -231.412498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.412498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.412498 (E_RNA) where: Base-Base interactions energy: -155.242 where: short stacking energy: -54.033 Base-Backbone interact. energy: -0.230 local terms energy: -75.940461 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -187.333162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.333162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.333162 (E_RNA) where: Base-Base interactions energy: -123.656 where: short stacking energy: -51.948 Base-Backbone interact. energy: -0.148 local terms energy: -63.528639 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: -12.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -196.182512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.182512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.182512 (E_RNA) where: Base-Base interactions energy: -135.270 where: short stacking energy: -65.199 Base-Backbone interact. energy: 1.577 local terms energy: -62.489366 where: bonds (distance) C4'-P energy: -7.040 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -13.515 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: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -185.503946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.503946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.503946 (E_RNA) where: Base-Base interactions energy: -109.459 where: short stacking energy: -50.396 Base-Backbone interact. energy: -0.033 local terms energy: -76.012433 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -173.744712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.744712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.744712 (E_RNA) where: Base-Base interactions energy: -111.935 where: short stacking energy: -49.818 Base-Backbone interact. energy: -0.118 local terms energy: -61.690956 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -4.072 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -111.888759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.888759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.888759 (E_RNA) where: Base-Base interactions energy: -56.067 where: short stacking energy: -39.496 Base-Backbone interact. energy: -0.775 local terms energy: -55.046860 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -4.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -78.462491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.462491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.462491 (E_RNA) where: Base-Base interactions energy: -25.277 where: short stacking energy: -16.774 Base-Backbone interact. energy: -0.595 local terms energy: -52.589660 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -106.450807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.450807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.450807 (E_RNA) where: Base-Base interactions energy: -52.432 where: short stacking energy: -34.261 Base-Backbone interact. energy: -0.983 local terms energy: -53.036265 where: bonds (distance) C4'-P energy: -10.770 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -9.672 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: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -72.659145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.659145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.659145 (E_RNA) where: Base-Base interactions energy: -23.784 where: short stacking energy: -21.104 Base-Backbone interact. energy: -0.882 local terms energy: -47.993060 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -10.125 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: 1.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -236.271763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.271763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.271763 (E_RNA) where: Base-Base interactions energy: -158.682 where: short stacking energy: -64.735 Base-Backbone interact. energy: 0.040 local terms energy: -77.630194 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -212.082898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.082898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.082898 (E_RNA) where: Base-Base interactions energy: -133.570 where: short stacking energy: -59.924 Base-Backbone interact. energy: -1.398 local terms energy: -77.114761 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -15.607 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: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -226.527162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.527162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.527162 (E_RNA) where: Base-Base interactions energy: -144.887 where: short stacking energy: -62.737 Base-Backbone interact. energy: 0.665 local terms energy: -82.306027 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -203.787588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.787588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.787588 (E_RNA) where: Base-Base interactions energy: -124.243 where: short stacking energy: -66.188 Base-Backbone interact. energy: -0.017 local terms energy: -79.527866 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -19.162 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: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -176.199244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.199244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.199244 (E_RNA) where: Base-Base interactions energy: -110.817 where: short stacking energy: -62.222 Base-Backbone interact. energy: -0.205 local terms energy: -65.177422 where: bonds (distance) C4'-P energy: -9.551 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -15.988 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: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -189.331179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.331179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.331179 (E_RNA) where: Base-Base interactions energy: -112.784 where: short stacking energy: -59.331 Base-Backbone interact. energy: -0.004 local terms energy: -76.543160 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -95.102708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.102708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.102708 (E_RNA) where: Base-Base interactions energy: -38.207 where: short stacking energy: -37.232 Base-Backbone interact. energy: -0.198 local terms energy: -56.698074 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -5.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -76.868449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.868449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.868449 (E_RNA) where: Base-Base interactions energy: -26.570 where: short stacking energy: -25.540 Base-Backbone interact. energy: -0.292 local terms energy: -50.006052 where: bonds (distance) C4'-P energy: -9.527 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -79.125009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.125009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.125009 (E_RNA) where: Base-Base interactions energy: -24.379 where: short stacking energy: -24.379 Base-Backbone interact. energy: 0.096 local terms energy: -54.842527 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: 0.082 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: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -74.850629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.850629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.850629 (E_RNA) where: Base-Base interactions energy: -26.308 where: short stacking energy: -26.308 Base-Backbone interact. energy: -0.785 local terms energy: -47.758317 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -8.510 flat angles P-C4'-P energy: -6.759 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: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -240.224423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.224423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.224423 (E_RNA) where: Base-Base interactions energy: -165.614 where: short stacking energy: -69.826 Base-Backbone interact. energy: -0.096 local terms energy: -74.514321 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -211.481252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.481252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.481252 (E_RNA) where: Base-Base interactions energy: -134.243 where: short stacking energy: -64.554 Base-Backbone interact. energy: -0.632 local terms energy: -76.605914 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -187.041318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.041318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.041318 (E_RNA) where: Base-Base interactions energy: -117.041 where: short stacking energy: -60.477 Base-Backbone interact. energy: -0.519 local terms energy: -69.481289 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -225.353703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.353703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.353703 (E_RNA) where: Base-Base interactions energy: -154.775 where: short stacking energy: -60.916 Base-Backbone interact. energy: -0.097 local terms energy: -70.481002 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -17.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -183.502643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.502643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.502643 (E_RNA) where: Base-Base interactions energy: -120.308 where: short stacking energy: -59.346 Base-Backbone interact. energy: -0.123 local terms energy: -63.071266 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -10.171 flat angles P-C4'-P energy: -6.248 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: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -161.360689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.360689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.360689 (E_RNA) where: Base-Base interactions energy: -99.368 where: short stacking energy: -49.137 Base-Backbone interact. energy: -0.198 local terms energy: -61.794426 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -4.334 tors. eta vs tors. theta energy: -10.055 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: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -106.499113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.499113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.499113 (E_RNA) where: Base-Base interactions energy: -49.650 where: short stacking energy: -41.179 Base-Backbone interact. energy: -0.104 local terms energy: -56.745053 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -7.578 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -114.351629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.351629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.351629 (E_RNA) where: Base-Base interactions energy: -72.587 where: short stacking energy: -36.789 Base-Backbone interact. energy: -0.315 local terms energy: -41.449325 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -2.864 flat angles P-C4'-P energy: -4.165 tors. eta vs tors. theta energy: -4.558 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: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -93.073775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.073775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.073775 (E_RNA) where: Base-Base interactions energy: -36.261 where: short stacking energy: -29.479 Base-Backbone interact. energy: 0.285 local terms energy: -57.098720 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -9.848 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -5.389 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: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -89.438708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.438708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.438708 (E_RNA) where: Base-Base interactions energy: -39.848 where: short stacking energy: -39.848 Base-Backbone interact. energy: -0.024 local terms energy: -49.567556 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -5.846 flat angles P-C4'-P energy: -10.093 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: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -240.203344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.203344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.203344 (E_RNA) where: Base-Base interactions energy: -166.150 where: short stacking energy: -71.629 Base-Backbone interact. energy: -0.084 local terms energy: -73.969078 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -194.487798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.487798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.487798 (E_RNA) where: Base-Base interactions energy: -124.859 where: short stacking energy: -60.675 Base-Backbone interact. energy: -0.874 local terms energy: -68.754521 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -16.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -202.271455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.271455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.271455 (E_RNA) where: Base-Base interactions energy: -126.975 where: short stacking energy: -62.800 Base-Backbone interact. energy: -0.014 local terms energy: -75.281890 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -222.203723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.203723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.203723 (E_RNA) where: Base-Base interactions energy: -152.510 where: short stacking energy: -63.034 Base-Backbone interact. energy: -0.639 local terms energy: -69.055134 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -16.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -189.600120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.600120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.600120 (E_RNA) where: Base-Base interactions energy: -120.743 where: short stacking energy: -61.585 Base-Backbone interact. energy: -0.127 local terms energy: -68.729454 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -16.214 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: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -172.208145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.208145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.208145 (E_RNA) where: Base-Base interactions energy: -110.516 where: short stacking energy: -48.419 Base-Backbone interact. energy: -0.022 local terms energy: -61.670503 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -11.625 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: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -172.392695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.392695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.392695 (E_RNA) where: Base-Base interactions energy: -101.359 where: short stacking energy: -50.341 Base-Backbone interact. energy: -0.249 local terms energy: -70.785242 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -15.676 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: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -131.437968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.437968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.437968 (E_RNA) where: Base-Base interactions energy: -72.100 where: short stacking energy: -39.279 Base-Backbone interact. energy: -0.947 local terms energy: -58.390792 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -8.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -79.318101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.318101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.318101 (E_RNA) where: Base-Base interactions energy: -29.394 where: short stacking energy: -25.586 Base-Backbone interact. energy: -1.019 local terms energy: -48.905705 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -85.226046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.226046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.226046 (E_RNA) where: Base-Base interactions energy: -27.968 where: short stacking energy: -26.811 Base-Backbone interact. energy: 1.402 local terms energy: -58.659176 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -11.065 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -5.965 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: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -236.382343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.382343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.382343 (E_RNA) where: Base-Base interactions energy: -158.589 where: short stacking energy: -58.918 Base-Backbone interact. energy: -0.322 local terms energy: -77.471449 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -197.063524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.063524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.063524 (E_RNA) where: Base-Base interactions energy: -125.329 where: short stacking energy: -64.678 Base-Backbone interact. energy: -0.075 local terms energy: -71.659750 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -14.433 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: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -230.022727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.022727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.022727 (E_RNA) where: Base-Base interactions energy: -152.068 where: short stacking energy: -59.406 Base-Backbone interact. energy: -0.116 local terms energy: -77.838838 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -18.262 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: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -183.840339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.840339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.840339 (E_RNA) where: Base-Base interactions energy: -127.736 where: short stacking energy: -51.217 Base-Backbone interact. energy: -0.521 local terms energy: -55.583982 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -10.051 flat angles P-C4'-P energy: -3.525 tors. eta vs tors. theta energy: -15.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -185.481350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.481350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.481350 (E_RNA) where: Base-Base interactions energy: -115.269 where: short stacking energy: -54.328 Base-Backbone interact. energy: 1.975 local terms energy: -72.186523 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -184.532010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.532010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.532010 (E_RNA) where: Base-Base interactions energy: -121.805 where: short stacking energy: -57.202 Base-Backbone interact. energy: -0.833 local terms energy: -61.893720 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -10.071 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -194.596777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.596777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.596777 (E_RNA) where: Base-Base interactions energy: -114.645 where: short stacking energy: -58.531 Base-Backbone interact. energy: -0.203 local terms energy: -79.749124 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -92.980834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.980834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.980834 (E_RNA) where: Base-Base interactions energy: -39.565 where: short stacking energy: -39.106 Base-Backbone interact. energy: -0.050 local terms energy: -53.365931 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -6.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -84.055156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.055156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.055156 (E_RNA) where: Base-Base interactions energy: -29.616 where: short stacking energy: -29.616 Base-Backbone interact. energy: 0.188 local terms energy: -54.626654 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -2.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -75.690144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.690144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.690144 (E_RNA) where: Base-Base interactions energy: -21.886 where: short stacking energy: -21.474 Base-Backbone interact. energy: -0.154 local terms energy: -53.649686 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: 1.805 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: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -238.520990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.520990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.520990 (E_RNA) where: Base-Base interactions energy: -160.003 where: short stacking energy: -58.955 Base-Backbone interact. energy: 0.273 local terms energy: -78.790954 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -229.892765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.892765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.892765 (E_RNA) where: Base-Base interactions energy: -156.491 where: short stacking energy: -52.500 Base-Backbone interact. energy: -0.480 local terms energy: -72.922125 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -10.305 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -16.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -197.746341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.746341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.746341 (E_RNA) where: Base-Base interactions energy: -122.549 where: short stacking energy: -59.277 Base-Backbone interact. energy: -0.044 local terms energy: -75.153563 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -13.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -191.861902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.861902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.861902 (E_RNA) where: Base-Base interactions energy: -125.570 where: short stacking energy: -54.516 Base-Backbone interact. energy: -1.303 local terms energy: -64.989325 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -11.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -194.748702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.748702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.748702 (E_RNA) where: Base-Base interactions energy: -135.987 where: short stacking energy: -51.910 Base-Backbone interact. energy: -0.185 local terms energy: -58.577235 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -187.440701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.440701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.440701 (E_RNA) where: Base-Base interactions energy: -127.512 where: short stacking energy: -50.653 Base-Backbone interact. energy: -0.559 local terms energy: -59.369345 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -10.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -190.893099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.893099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.893099 (E_RNA) where: Base-Base interactions energy: -123.530 where: short stacking energy: -52.182 Base-Backbone interact. energy: -1.263 local terms energy: -66.100104 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -11.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -89.500000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.500000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.500000 (E_RNA) where: Base-Base interactions energy: -38.340 where: short stacking energy: -14.289 Base-Backbone interact. energy: 0.181 local terms energy: -51.341252 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -4.236 tors. eta vs tors. theta energy: 0.694 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: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -86.377838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.377838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.377838 (E_RNA) where: Base-Base interactions energy: -28.914 where: short stacking energy: -26.543 Base-Backbone interact. energy: -0.430 local terms energy: -57.033693 where: bonds (distance) C4'-P energy: -8.215 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -3.593 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: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -83.207839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.207839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.207839 (E_RNA) where: Base-Base interactions energy: -35.591 where: short stacking energy: -30.117 Base-Backbone interact. energy: -0.302 local terms energy: -47.315229 where: bonds (distance) C4'-P energy: -8.977 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -9.637 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -235.135052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.135052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.135052 (E_RNA) where: Base-Base interactions energy: -157.823 where: short stacking energy: -62.074 Base-Backbone interact. energy: -0.159 local terms energy: -77.153103 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -16.334 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: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -230.112579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.112579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.112579 (E_RNA) where: Base-Base interactions energy: -162.757 where: short stacking energy: -64.301 Base-Backbone interact. energy: -0.960 local terms energy: -66.395175 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -12.756 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -205.864823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.864823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.864823 (E_RNA) where: Base-Base interactions energy: -134.862 where: short stacking energy: -49.479 Base-Backbone interact. energy: 1.202 local terms energy: -72.205146 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -11.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -190.850757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.850757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.850757 (E_RNA) where: Base-Base interactions energy: -122.587 where: short stacking energy: -57.108 Base-Backbone interact. energy: -0.872 local terms energy: -67.391529 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -184.838689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.838689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.838689 (E_RNA) where: Base-Base interactions energy: -114.351 where: short stacking energy: -62.827 Base-Backbone interact. energy: -0.006 local terms energy: -70.482009 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -14.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -173.517026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.517026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.517026 (E_RNA) where: Base-Base interactions energy: -111.756 where: short stacking energy: -44.264 Base-Backbone interact. energy: -0.033 local terms energy: -61.727676 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -11.650 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -11.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -164.988703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.988703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.988703 (E_RNA) where: Base-Base interactions energy: -99.974 where: short stacking energy: -42.609 Base-Backbone interact. energy: -0.113 local terms energy: -64.901150 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -12.866 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: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -87.424274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.424274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.424274 (E_RNA) where: Base-Base interactions energy: -27.320 where: short stacking energy: -26.614 Base-Backbone interact. energy: 0.090 local terms energy: -60.194468 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -7.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -87.342218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.342218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.342218 (E_RNA) where: Base-Base interactions energy: -37.001 where: short stacking energy: -35.893 Base-Backbone interact. energy: -0.617 local terms energy: -49.724060 where: bonds (distance) C4'-P energy: -10.735 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -83.558906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.558906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.558906 (E_RNA) where: Base-Base interactions energy: -41.345 where: short stacking energy: -22.596 Base-Backbone interact. energy: 0.068 local terms energy: -42.282117 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -1.163 tors. eta vs tors. theta energy: -1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -240.370660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.370660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.370660 (E_RNA) where: Base-Base interactions energy: -165.279 where: short stacking energy: -68.276 Base-Backbone interact. energy: -0.530 local terms energy: -74.561747 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -17.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -233.933077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.933077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.933077 (E_RNA) where: Base-Base interactions energy: -153.672 where: short stacking energy: -60.191 Base-Backbone interact. energy: -0.072 local terms energy: -80.188846 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -208.859630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.859630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.859630 (E_RNA) where: Base-Base interactions energy: -146.737 where: short stacking energy: -56.608 Base-Backbone interact. energy: 2.868 local terms energy: -64.990724 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -10.878 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: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -182.994144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.994144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.994144 (E_RNA) where: Base-Base interactions energy: -121.828 where: short stacking energy: -53.459 Base-Backbone interact. energy: -0.261 local terms energy: -60.905460 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -183.098811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.098811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.098811 (E_RNA) where: Base-Base interactions energy: -119.215 where: short stacking energy: -53.638 Base-Backbone interact. energy: -0.046 local terms energy: -63.838659 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -126.254105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.254105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.254105 (E_RNA) where: Base-Base interactions energy: -72.919 where: short stacking energy: -30.051 Base-Backbone interact. energy: -0.387 local terms energy: -52.948328 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -10.872 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: 0.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -161.392577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.392577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.392577 (E_RNA) where: Base-Base interactions energy: -107.260 where: short stacking energy: -50.157 Base-Backbone interact. energy: -0.137 local terms energy: -53.996228 where: bonds (distance) C4'-P energy: -4.186 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -10.266 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -15.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -90.341238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.341238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.341238 (E_RNA) where: Base-Base interactions energy: -37.430 where: short stacking energy: -36.941 Base-Backbone interact. energy: -0.060 local terms energy: -52.851589 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -5.456 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: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -87.417541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.417541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.417541 (E_RNA) where: Base-Base interactions energy: -33.243 where: short stacking energy: -31.005 Base-Backbone interact. energy: -0.035 local terms energy: -54.139783 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -80.494080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.494080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.494080 (E_RNA) where: Base-Base interactions energy: -30.691 where: short stacking energy: -30.691 Base-Backbone interact. energy: -0.022 local terms energy: -49.780732 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -11.113 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -3.707 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: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -242.392621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.392621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.392621 (E_RNA) where: Base-Base interactions energy: -164.453 where: short stacking energy: -70.467 Base-Backbone interact. energy: -0.107 local terms energy: -77.833290 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -235.925630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.925630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.925630 (E_RNA) where: Base-Base interactions energy: -161.822 where: short stacking energy: -69.585 Base-Backbone interact. energy: -0.147 local terms energy: -73.956612 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -17.197 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: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -189.253242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.253242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.253242 (E_RNA) where: Base-Base interactions energy: -122.135 where: short stacking energy: -60.955 Base-Backbone interact. energy: -0.140 local terms energy: -66.978619 where: bonds (distance) C4'-P energy: -10.015 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -13.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -200.727357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.727357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.727357 (E_RNA) where: Base-Base interactions energy: -125.551 where: short stacking energy: -58.775 Base-Backbone interact. energy: -0.942 local terms energy: -74.234285 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -15.690 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: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -187.503823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.503823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.503823 (E_RNA) where: Base-Base interactions energy: -118.127 where: short stacking energy: -55.223 Base-Backbone interact. energy: -0.003 local terms energy: -69.373417 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -12.384 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -16.518 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: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -145.467970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.467970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.467970 (E_RNA) where: Base-Base interactions energy: -88.721 where: short stacking energy: -44.039 Base-Backbone interact. energy: -0.216 local terms energy: -56.531267 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -12.505 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -171.432812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.432812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.432812 (E_RNA) where: Base-Base interactions energy: -111.569 where: short stacking energy: -45.766 Base-Backbone interact. energy: -0.255 local terms energy: -59.609289 where: bonds (distance) C4'-P energy: -8.595 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -10.469 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: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -114.070487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.070487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.070487 (E_RNA) where: Base-Base interactions energy: -69.859 where: short stacking energy: -37.251 Base-Backbone interact. energy: -0.018 local terms energy: -44.193852 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -9.205 flat angles C4'-P-C4' energy: -9.743 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -84.938503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.938503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.938503 (E_RNA) where: Base-Base interactions energy: -35.450 where: short stacking energy: -35.450 Base-Backbone interact. energy: -1.105 local terms energy: -48.383819 where: bonds (distance) C4'-P energy: -4.269 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -8.065 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: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -84.403502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.403502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.403502 (E_RNA) where: Base-Base interactions energy: -35.878 where: short stacking energy: -20.049 Base-Backbone interact. energy: -0.132 local terms energy: -48.393258 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: 0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -233.974301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.974301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.974301 (E_RNA) where: Base-Base interactions energy: -153.355 where: short stacking energy: -70.874 Base-Backbone interact. energy: -0.102 local terms energy: -80.517187 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -234.914893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.914893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.914893 (E_RNA) where: Base-Base interactions energy: -167.713 where: short stacking energy: -67.780 Base-Backbone interact. energy: -0.073 local terms energy: -67.129232 where: bonds (distance) C4'-P energy: -10.047 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -16.011 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: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -191.495090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.495090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.495090 (E_RNA) where: Base-Base interactions energy: -121.067 where: short stacking energy: -58.261 Base-Backbone interact. energy: 2.843 local terms energy: -73.270708 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -15.184 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: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -192.889375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.889375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.889375 (E_RNA) where: Base-Base interactions energy: -117.627 where: short stacking energy: -64.155 Base-Backbone interact. energy: 0.494 local terms energy: -75.756331 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -173.972970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.972970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.972970 (E_RNA) where: Base-Base interactions energy: -99.040 where: short stacking energy: -47.790 Base-Backbone interact. energy: -0.048 local terms energy: -74.884729 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -15.024 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: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -182.960389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.960389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.960389 (E_RNA) where: Base-Base interactions energy: -118.719 where: short stacking energy: -59.076 Base-Backbone interact. energy: -0.152 local terms energy: -64.089069 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -2.745 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -107.926658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.926658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.926658 (E_RNA) where: Base-Base interactions energy: -53.715 where: short stacking energy: -24.353 Base-Backbone interact. energy: 0.327 local terms energy: -54.539120 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -7.838 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: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -104.288014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.288014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.288014 (E_RNA) where: Base-Base interactions energy: -40.103 where: short stacking energy: -40.103 Base-Backbone interact. energy: -0.314 local terms energy: -63.871330 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -2.709 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: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -80.194045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.194045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.194045 (E_RNA) where: Base-Base interactions energy: -33.503 where: short stacking energy: -25.481 Base-Backbone interact. energy: -0.951 local terms energy: -45.739489 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: 2.071 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: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -80.318144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.318144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.318144 (E_RNA) where: Base-Base interactions energy: -32.970 where: short stacking energy: -30.339 Base-Backbone interact. energy: -0.009 local terms energy: -47.339246 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -235.273105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.273105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.273105 (E_RNA) where: Base-Base interactions energy: -158.228 where: short stacking energy: -66.102 Base-Backbone interact. energy: -0.316 local terms energy: -76.729650 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -232.734386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.734386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.734386 (E_RNA) where: Base-Base interactions energy: -161.575 where: short stacking energy: -66.352 Base-Backbone interact. energy: -0.036 local terms energy: -71.123116 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -193.908004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.908004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.908004 (E_RNA) where: Base-Base interactions energy: -118.069 where: short stacking energy: -59.406 Base-Backbone interact. energy: -0.007 local terms energy: -75.831621 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -189.769617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.769617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.769617 (E_RNA) where: Base-Base interactions energy: -118.752 where: short stacking energy: -68.334 Base-Backbone interact. energy: -0.108 local terms energy: -70.909235 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -15.579 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: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -201.026817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.026817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.026817 (E_RNA) where: Base-Base interactions energy: -135.587 where: short stacking energy: -64.628 Base-Backbone interact. energy: -0.015 local terms energy: -65.425146 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -12.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -141.170368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.170368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.170368 (E_RNA) where: Base-Base interactions energy: -81.888 where: short stacking energy: -54.316 Base-Backbone interact. energy: -0.130 local terms energy: -59.151951 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -105.970665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.970665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.970665 (E_RNA) where: Base-Base interactions energy: -48.513 where: short stacking energy: -32.974 Base-Backbone interact. energy: -0.008 local terms energy: -57.449637 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -87.729950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.729950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.729950 (E_RNA) where: Base-Base interactions energy: -35.117 where: short stacking energy: -27.248 Base-Backbone interact. energy: 1.982 local terms energy: -54.594801 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -9.310 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -89.436168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.436168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.436168 (E_RNA) where: Base-Base interactions energy: -29.399 where: short stacking energy: -28.418 Base-Backbone interact. energy: -0.105 local terms energy: -59.932347 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -10.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -71.451352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.451352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.451352 (E_RNA) where: Base-Base interactions energy: -12.750 where: short stacking energy: -12.750 Base-Backbone interact. energy: -0.247 local terms energy: -58.454782 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -236.807773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.807773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.807773 (E_RNA) where: Base-Base interactions energy: -166.683 where: short stacking energy: -64.032 Base-Backbone interact. energy: -0.103 local terms energy: -70.022072 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -204.191000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.191000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.191000 (E_RNA) where: Base-Base interactions energy: -132.946 where: short stacking energy: -69.160 Base-Backbone interact. energy: -0.001 local terms energy: -71.243966 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -19.346 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: 423 Temperature: 1.000000 Total energy: -232.965529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.965529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.965529 (E_RNA) where: Base-Base interactions energy: -158.773 where: short stacking energy: -57.929 Base-Backbone interact. energy: -0.327 local terms energy: -73.865425 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -15.137 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: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -190.334254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.334254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.334254 (E_RNA) where: Base-Base interactions energy: -116.491 where: short stacking energy: -51.929 Base-Backbone interact. energy: -0.085 local terms energy: -73.757909 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -15.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -169.649505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.649505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.649505 (E_RNA) where: Base-Base interactions energy: -102.816 where: short stacking energy: -42.372 Base-Backbone interact. energy: 0.205 local terms energy: -67.038646 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -11.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -147.438719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.438719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.438719 (E_RNA) where: Base-Base interactions energy: -87.818 where: short stacking energy: -56.750 Base-Backbone interact. energy: -0.941 local terms energy: -58.679457 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -97.648274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.648274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.648274 (E_RNA) where: Base-Base interactions energy: -40.377 where: short stacking energy: -39.717 Base-Backbone interact. energy: 0.015 local terms energy: -57.286318 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -5.875 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: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -115.627423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.627423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.627423 (E_RNA) where: Base-Base interactions energy: -60.191 where: short stacking energy: -31.993 Base-Backbone interact. energy: 0.080 local terms energy: -55.516562 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -9.131 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -105.669659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.669659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.669659 (E_RNA) where: Base-Base interactions energy: -52.491 where: short stacking energy: -29.968 Base-Backbone interact. energy: -0.172 local terms energy: -53.006994 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -81.109820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.109820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.109820 (E_RNA) where: Base-Base interactions energy: -29.370 where: short stacking energy: -29.370 Base-Backbone interact. energy: -0.003 local terms energy: -51.736638 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -4.032 tors. eta vs tors. theta energy: -5.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -237.561700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.561700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.561700 (E_RNA) where: Base-Base interactions energy: -165.046 where: short stacking energy: -63.230 Base-Backbone interact. energy: -0.327 local terms energy: -72.188807 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -7.037 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: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -203.960332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.960332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.960332 (E_RNA) where: Base-Base interactions energy: -133.676 where: short stacking energy: -68.045 Base-Backbone interact. energy: -0.004 local terms energy: -70.279971 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -16.778 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: 424 Temperature: 1.000000 Total energy: -226.639390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.639390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.639390 (E_RNA) where: Base-Base interactions energy: -149.833 where: short stacking energy: -57.103 Base-Backbone interact. energy: -0.112 local terms energy: -76.694455 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -21.100 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: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -199.337048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.337048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.337048 (E_RNA) where: Base-Base interactions energy: -127.388 where: short stacking energy: -60.513 Base-Backbone interact. energy: -0.012 local terms energy: -71.937046 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -10.462 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -166.814029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.814029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.814029 (E_RNA) where: Base-Base interactions energy: -106.401 where: short stacking energy: -49.577 Base-Backbone interact. energy: 0.407 local terms energy: -60.819979 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -122.728957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.728957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.728957 (E_RNA) where: Base-Base interactions energy: -71.194 where: short stacking energy: -30.420 Base-Backbone interact. energy: -0.500 local terms energy: -51.034438 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -3.592 tors. eta vs tors. theta energy: -4.765 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: 424 Temperature: 1.200000 Total energy: -100.472015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.472015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.472015 (E_RNA) where: Base-Base interactions energy: -34.246 where: short stacking energy: -25.805 Base-Backbone interact. energy: 0.926 local terms energy: -67.152606 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -111.081827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.081827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.081827 (E_RNA) where: Base-Base interactions energy: -56.660 where: short stacking energy: -42.499 Base-Backbone interact. energy: -0.216 local terms energy: -54.205789 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -3.627 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -101.734155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.734155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.734155 (E_RNA) where: Base-Base interactions energy: -45.304 where: short stacking energy: -31.952 Base-Backbone interact. energy: -0.212 local terms energy: -56.218465 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -4.413 tors. eta vs tors. theta energy: -5.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -92.091959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.091959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.091959 (E_RNA) where: Base-Base interactions energy: -36.712 where: short stacking energy: -36.712 Base-Backbone interact. energy: -0.067 local terms energy: -55.312577 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -4.330 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: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -231.770642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.770642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.770642 (E_RNA) where: Base-Base interactions energy: -157.962 where: short stacking energy: -59.168 Base-Backbone interact. energy: 0.007 local terms energy: -73.815108 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -15.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -221.051523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.051523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.051523 (E_RNA) where: Base-Base interactions energy: -146.871 where: short stacking energy: -53.410 Base-Backbone interact. energy: -0.397 local terms energy: -73.783589 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -16.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -208.967711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.967711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.967711 (E_RNA) where: Base-Base interactions energy: -143.906 where: short stacking energy: -61.166 Base-Backbone interact. energy: 0.161 local terms energy: -65.223312 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -11.353 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -185.416094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.416094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.416094 (E_RNA) where: Base-Base interactions energy: -111.618 where: short stacking energy: -53.395 Base-Backbone interact. energy: -1.634 local terms energy: -72.164722 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -11.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -181.785822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.785822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.785822 (E_RNA) where: Base-Base interactions energy: -122.225 where: short stacking energy: -44.556 Base-Backbone interact. energy: -0.288 local terms energy: -59.272483 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -10.455 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -9.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -117.182805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.182805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.182805 (E_RNA) where: Base-Base interactions energy: -49.172 where: short stacking energy: -49.172 Base-Backbone interact. energy: -0.012 local terms energy: -67.999176 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -16.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -98.742277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.742277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.742277 (E_RNA) where: Base-Base interactions energy: -47.474 where: short stacking energy: -33.108 Base-Backbone interact. energy: -0.345 local terms energy: -50.923406 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -0.400 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: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -91.200211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.200211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.200211 (E_RNA) where: Base-Base interactions energy: -39.312 where: short stacking energy: -27.314 Base-Backbone interact. energy: -0.505 local terms energy: -51.383034 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -4.694 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -94.493439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.493439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.493439 (E_RNA) where: Base-Base interactions energy: -38.917 where: short stacking energy: -25.938 Base-Backbone interact. energy: -0.824 local terms energy: -54.752584 where: bonds (distance) C4'-P energy: -8.183 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -11.259 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -5.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -85.064751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.064751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.064751 (E_RNA) where: Base-Base interactions energy: -28.846 where: short stacking energy: -28.846 Base-Backbone interact. energy: -0.002 local terms energy: -56.216493 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -6.987 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: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -239.243748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.243748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.243748 (E_RNA) where: Base-Base interactions energy: -158.661 where: short stacking energy: -67.418 Base-Backbone interact. energy: -0.083 local terms energy: -80.500262 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -235.213339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.213339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.213339 (E_RNA) where: Base-Base interactions energy: -157.138 where: short stacking energy: -60.537 Base-Backbone interact. energy: 0.921 local terms energy: -78.996365 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -225.301511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.301511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.301511 (E_RNA) where: Base-Base interactions energy: -154.073 where: short stacking energy: -66.775 Base-Backbone interact. energy: -0.737 local terms energy: -70.490741 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -197.163749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.163749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.163749 (E_RNA) where: Base-Base interactions energy: -123.543 where: short stacking energy: -61.181 Base-Backbone interact. energy: -0.096 local terms energy: -73.524528 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -173.844143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.844143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.844143 (E_RNA) where: Base-Base interactions energy: -113.486 where: short stacking energy: -50.243 Base-Backbone interact. energy: -0.135 local terms energy: -60.222624 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -8.977 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: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -104.257961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.257961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.257961 (E_RNA) where: Base-Base interactions energy: -43.906 where: short stacking energy: -38.929 Base-Backbone interact. energy: -0.163 local terms energy: -60.189227 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -102.323777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.323777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.323777 (E_RNA) where: Base-Base interactions energy: -50.067 where: short stacking energy: -30.007 Base-Backbone interact. energy: -0.050 local terms energy: -52.206683 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -8.950 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -89.004435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.004435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.004435 (E_RNA) where: Base-Base interactions energy: -34.699 where: short stacking energy: -33.413 Base-Backbone interact. energy: -0.298 local terms energy: -54.007728 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -94.093710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.093710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.093710 (E_RNA) where: Base-Base interactions energy: -33.460 where: short stacking energy: -33.460 Base-Backbone interact. energy: -0.003 local terms energy: -60.630182 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -12.302 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -6.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -81.740984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.740984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.740984 (E_RNA) where: Base-Base interactions energy: -30.523 where: short stacking energy: -30.523 Base-Backbone interact. energy: 1.904 local terms energy: -53.121398 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -10.537 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -1.559 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: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -247.223592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.223592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.223592 (E_RNA) where: Base-Base interactions energy: -169.491 where: short stacking energy: -67.279 Base-Backbone interact. energy: -0.259 local terms energy: -77.473786 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -236.504975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.504975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.504975 (E_RNA) where: Base-Base interactions energy: -168.874 where: short stacking energy: -64.771 Base-Backbone interact. energy: -0.100 local terms energy: -67.530623 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -228.206560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.206560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.206560 (E_RNA) where: Base-Base interactions energy: -151.350 where: short stacking energy: -56.088 Base-Backbone interact. energy: -0.286 local terms energy: -76.571240 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -189.478433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.478433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.478433 (E_RNA) where: Base-Base interactions energy: -127.236 where: short stacking energy: -60.898 Base-Backbone interact. energy: -0.002 local terms energy: -62.240415 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -4.854 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: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -194.510753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.510753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.510753 (E_RNA) where: Base-Base interactions energy: -125.254 where: short stacking energy: -56.857 Base-Backbone interact. energy: -0.001 local terms energy: -69.255840 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -17.945 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: 427 Temperature: 1.150000 Total energy: -164.382895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.382895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.382895 (E_RNA) where: Base-Base interactions energy: -105.756 where: short stacking energy: -58.217 Base-Backbone interact. energy: -0.042 local terms energy: -58.583973 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -11.374 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: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -97.131836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.131836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.131836 (E_RNA) where: Base-Base interactions energy: -52.505 where: short stacking energy: -33.290 Base-Backbone interact. energy: -0.252 local terms energy: -44.374476 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -8.697 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -97.042046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.042046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.042046 (E_RNA) where: Base-Base interactions energy: -41.599 where: short stacking energy: -28.339 Base-Backbone interact. energy: -0.256 local terms energy: -55.187292 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -4.413 tors. eta vs tors. theta energy: -3.019 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: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -83.299978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.299978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.299978 (E_RNA) where: Base-Base interactions energy: -30.887 where: short stacking energy: -29.663 Base-Backbone interact. energy: -0.340 local terms energy: -52.073365 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -10.581 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: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -85.444266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.444266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.444266 (E_RNA) where: Base-Base interactions energy: -30.312 where: short stacking energy: -29.094 Base-Backbone interact. energy: 1.948 local terms energy: -57.080604 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -230.758082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.758082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.758082 (E_RNA) where: Base-Base interactions energy: -150.980 where: short stacking energy: -58.610 Base-Backbone interact. energy: -1.200 local terms energy: -78.577740 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -15.824 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: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -226.951052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.951052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.951052 (E_RNA) where: Base-Base interactions energy: -153.855 where: short stacking energy: -69.798 Base-Backbone interact. energy: -1.125 local terms energy: -71.970577 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -231.470779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.470779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.470779 (E_RNA) where: Base-Base interactions energy: -154.249 where: short stacking energy: -62.765 Base-Backbone interact. energy: -0.490 local terms energy: -76.732581 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -19.374 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: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -191.053473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.053473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.053473 (E_RNA) where: Base-Base interactions energy: -123.833 where: short stacking energy: -58.639 Base-Backbone interact. energy: 1.127 local terms energy: -68.347591 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -12.292 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -13.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -163.848392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.848392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.848392 (E_RNA) where: Base-Base interactions energy: -98.836 where: short stacking energy: -53.002 Base-Backbone interact. energy: -0.070 local terms energy: -64.942496 where: bonds (distance) C4'-P energy: -9.509 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -13.012 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: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -182.588849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.588849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.588849 (E_RNA) where: Base-Base interactions energy: -113.324 where: short stacking energy: -54.193 Base-Backbone interact. energy: 1.715 local terms energy: -70.980071 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -16.773 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: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -104.292389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.292389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.292389 (E_RNA) where: Base-Base interactions energy: -45.059 where: short stacking energy: -33.539 Base-Backbone interact. energy: 0.859 local terms energy: -60.093215 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -85.479154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.479154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.479154 (E_RNA) where: Base-Base interactions energy: -28.210 where: short stacking energy: -28.210 Base-Backbone interact. energy: -0.159 local terms energy: -57.110738 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -1.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -74.477154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.477154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.477154 (E_RNA) where: Base-Base interactions energy: -26.129 where: short stacking energy: -24.648 Base-Backbone interact. energy: -0.221 local terms energy: -48.127412 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -10.240 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -83.630080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.630080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.630080 (E_RNA) where: Base-Base interactions energy: -26.498 where: short stacking energy: -26.498 Base-Backbone interact. energy: 1.874 local terms energy: -59.006335 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: 1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -240.161571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.161571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.161571 (E_RNA) where: Base-Base interactions energy: -164.355 where: short stacking energy: -65.263 Base-Backbone interact. energy: -0.225 local terms energy: -75.581415 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -229.789666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.789666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.789666 (E_RNA) where: Base-Base interactions energy: -155.728 where: short stacking energy: -62.415 Base-Backbone interact. energy: -0.103 local terms energy: -73.958654 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -18.404 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: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -217.222079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.222079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.222079 (E_RNA) where: Base-Base interactions energy: -141.159 where: short stacking energy: -64.437 Base-Backbone interact. energy: -0.885 local terms energy: -75.178527 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -180.998499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.998499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.998499 (E_RNA) where: Base-Base interactions energy: -113.342 where: short stacking energy: -63.787 Base-Backbone interact. energy: -0.212 local terms energy: -67.443920 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -12.950 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: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -182.299112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.299112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.299112 (E_RNA) where: Base-Base interactions energy: -112.281 where: short stacking energy: -47.647 Base-Backbone interact. energy: -0.811 local terms energy: -69.207106 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -183.952557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.952557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.952557 (E_RNA) where: Base-Base interactions energy: -109.061 where: short stacking energy: -52.320 Base-Backbone interact. energy: -0.147 local terms energy: -74.745356 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -119.008252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.008252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.008252 (E_RNA) where: Base-Base interactions energy: -68.882 where: short stacking energy: -33.603 Base-Backbone interact. energy: 0.724 local terms energy: -50.850881 where: bonds (distance) C4'-P energy: -9.886 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -12.685 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -4.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -93.651559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.651559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.651559 (E_RNA) where: Base-Base interactions energy: -40.617 where: short stacking energy: -36.889 Base-Backbone interact. energy: -0.066 local terms energy: -52.968305 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -9.282 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -7.078 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: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -86.314807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.314807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.314807 (E_RNA) where: Base-Base interactions energy: -44.153 where: short stacking energy: -34.129 Base-Backbone interact. energy: -0.353 local terms energy: -41.808761 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -7.145 flat angles P-C4'-P energy: -4.024 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: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -77.277177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.277177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.277177 (E_RNA) where: Base-Base interactions energy: -33.379 where: short stacking energy: -25.227 Base-Backbone interact. energy: 0.472 local terms energy: -44.370123 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -10.827 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -8.805 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: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -235.786556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.786556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.786556 (E_RNA) where: Base-Base interactions energy: -160.316 where: short stacking energy: -64.012 Base-Backbone interact. energy: 0.333 local terms energy: -75.803170 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -16.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -234.541995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.541995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.541995 (E_RNA) where: Base-Base interactions energy: -170.417 where: short stacking energy: -56.843 Base-Backbone interact. energy: 0.118 local terms energy: -64.243093 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -10.690 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -10.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -217.726621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.726621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.726621 (E_RNA) where: Base-Base interactions energy: -142.558 where: short stacking energy: -65.191 Base-Backbone interact. energy: -0.101 local terms energy: -75.067032 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -170.906306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.906306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.906306 (E_RNA) where: Base-Base interactions energy: -105.824 where: short stacking energy: -57.254 Base-Backbone interact. energy: -0.118 local terms energy: -64.963338 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -12.833 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: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -194.336636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.336636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.336636 (E_RNA) where: Base-Base interactions energy: -118.849 where: short stacking energy: -53.396 Base-Backbone interact. energy: -0.062 local terms energy: -75.424979 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -17.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -156.297161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.297161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.297161 (E_RNA) where: Base-Base interactions energy: -95.569 where: short stacking energy: -46.937 Base-Backbone interact. energy: -0.007 local terms energy: -60.720982 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -11.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -86.403161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.403161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.403161 (E_RNA) where: Base-Base interactions energy: -32.504 where: short stacking energy: -19.522 Base-Backbone interact. energy: -0.459 local terms energy: -53.439930 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -3.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -120.297635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.297635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.297635 (E_RNA) where: Base-Base interactions energy: -68.224 where: short stacking energy: -39.846 Base-Backbone interact. energy: -0.367 local terms energy: -51.707129 where: bonds (distance) C4'-P energy: -11.099 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -9.769 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -4.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -82.413298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.413298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.413298 (E_RNA) where: Base-Base interactions energy: -38.037 where: short stacking energy: -29.449 Base-Backbone interact. energy: -0.377 local terms energy: -43.999613 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -5.721 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: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -90.609406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.609406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.609406 (E_RNA) where: Base-Base interactions energy: -34.731 where: short stacking energy: -34.731 Base-Backbone interact. energy: 0.482 local terms energy: -56.360150 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -9.806 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: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -244.404064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.404064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.404064 (E_RNA) where: Base-Base interactions energy: -165.527 where: short stacking energy: -66.084 Base-Backbone interact. energy: -0.483 local terms energy: -78.394593 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -20.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -236.376915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.376915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.376915 (E_RNA) where: Base-Base interactions energy: -160.410 where: short stacking energy: -62.076 Base-Backbone interact. energy: -1.048 local terms energy: -74.918486 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -17.952 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: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -229.070418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.070418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.070418 (E_RNA) where: Base-Base interactions energy: -156.407 where: short stacking energy: -60.384 Base-Backbone interact. energy: -1.083 local terms energy: -71.580242 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -20.324 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: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -195.165019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.165019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.165019 (E_RNA) where: Base-Base interactions energy: -122.247 where: short stacking energy: -55.187 Base-Backbone interact. energy: -0.238 local terms energy: -72.680311 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -14.682 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: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -192.399691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.399691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.399691 (E_RNA) where: Base-Base interactions energy: -116.075 where: short stacking energy: -55.864 Base-Backbone interact. energy: -0.001 local terms energy: -76.324213 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -15.590 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: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -160.153438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.153438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.153438 (E_RNA) where: Base-Base interactions energy: -105.943 where: short stacking energy: -52.238 Base-Backbone interact. energy: -0.502 local terms energy: -53.708519 where: bonds (distance) C4'-P energy: -8.487 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -9.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -95.260526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.260526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.260526 (E_RNA) where: Base-Base interactions energy: -39.081 where: short stacking energy: -32.277 Base-Backbone interact. energy: -0.151 local terms energy: -56.028588 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -1.870 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: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -84.853328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.853328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.853328 (E_RNA) where: Base-Base interactions energy: -29.125 where: short stacking energy: -27.834 Base-Backbone interact. energy: -0.113 local terms energy: -55.615423 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -7.808 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -6.743 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: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -97.962868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.962868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.962868 (E_RNA) where: Base-Base interactions energy: -40.740 where: short stacking energy: -40.740 Base-Backbone interact. energy: -0.578 local terms energy: -56.644025 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -9.365 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: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -76.039760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.039760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.039760 (E_RNA) where: Base-Base interactions energy: -24.283 where: short stacking energy: -22.672 Base-Backbone interact. energy: -0.149 local terms energy: -51.607270 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: 0.543 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: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -244.147830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.147830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.147830 (E_RNA) where: Base-Base interactions energy: -163.301 where: short stacking energy: -59.114 Base-Backbone interact. energy: -0.214 local terms energy: -80.632736 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -228.737523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.737523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.737523 (E_RNA) where: Base-Base interactions energy: -155.055 where: short stacking energy: -62.624 Base-Backbone interact. energy: -0.229 local terms energy: -73.453176 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -7.779 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: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -227.255411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.255411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.255411 (E_RNA) where: Base-Base interactions energy: -156.814 where: short stacking energy: -57.351 Base-Backbone interact. energy: 0.068 local terms energy: -70.508756 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -187.714830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.714830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.714830 (E_RNA) where: Base-Base interactions energy: -120.108 where: short stacking energy: -61.919 Base-Backbone interact. energy: -0.184 local terms energy: -67.423210 where: bonds (distance) C4'-P energy: -7.945 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -15.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -192.741271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.741271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.741271 (E_RNA) where: Base-Base interactions energy: -130.022 where: short stacking energy: -58.360 Base-Backbone interact. energy: -0.055 local terms energy: -62.664995 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -10.246 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -15.393 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: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -155.667977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.667977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.667977 (E_RNA) where: Base-Base interactions energy: -99.012 where: short stacking energy: -49.513 Base-Backbone interact. energy: -0.454 local terms energy: -56.201931 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -9.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -86.198560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.198560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.198560 (E_RNA) where: Base-Base interactions energy: -37.677 where: short stacking energy: -34.518 Base-Backbone interact. energy: -0.691 local terms energy: -47.831339 where: bonds (distance) C4'-P energy: -8.215 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -2.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -85.022529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.022529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.022529 (E_RNA) where: Base-Base interactions energy: -28.838 where: short stacking energy: -28.838 Base-Backbone interact. energy: -0.427 local terms energy: -55.757459 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -9.259 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -7.364 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: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -92.948408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.948408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.948408 (E_RNA) where: Base-Base interactions energy: -31.203 where: short stacking energy: -31.703 Base-Backbone interact. energy: 0.738 local terms energy: -62.483422 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -86.981528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.981528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.981528 (E_RNA) where: Base-Base interactions energy: -38.402 where: short stacking energy: -26.531 Base-Backbone interact. energy: 0.759 local terms energy: -49.338250 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -10.546 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -6.797 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: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -239.803468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.803468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.803468 (E_RNA) where: Base-Base interactions energy: -157.214 where: short stacking energy: -65.512 Base-Backbone interact. energy: -0.324 local terms energy: -82.265702 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -228.403287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.403287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.403287 (E_RNA) where: Base-Base interactions energy: -160.171 where: short stacking energy: -62.374 Base-Backbone interact. energy: -0.489 local terms energy: -67.742803 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -12.000 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -13.744 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: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -227.966123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.966123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.966123 (E_RNA) where: Base-Base interactions energy: -154.796 where: short stacking energy: -58.589 Base-Backbone interact. energy: -0.111 local terms energy: -73.059225 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -194.845916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.845916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.845916 (E_RNA) where: Base-Base interactions energy: -126.841 where: short stacking energy: -67.258 Base-Backbone interact. energy: -0.008 local terms energy: -67.997115 where: bonds (distance) C4'-P energy: -11.207 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -188.922593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.922593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.922593 (E_RNA) where: Base-Base interactions energy: -124.366 where: short stacking energy: -61.896 Base-Backbone interact. energy: -0.013 local terms energy: -64.543738 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -10.236 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -101.534089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.534089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.534089 (E_RNA) where: Base-Base interactions energy: -41.402 where: short stacking energy: -27.729 Base-Backbone interact. energy: -0.583 local terms energy: -59.549645 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -175.021641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.021641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.021641 (E_RNA) where: Base-Base interactions energy: -110.155 where: short stacking energy: -50.156 Base-Backbone interact. energy: -0.274 local terms energy: -64.592515 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -12.117 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -4.356 tors. eta vs tors. theta energy: -15.296 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: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -90.888162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.888162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.888162 (E_RNA) where: Base-Base interactions energy: -38.488 where: short stacking energy: -22.805 Base-Backbone interact. energy: -0.411 local terms energy: -51.989370 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -10.011 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: 0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -86.584462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.584462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.584462 (E_RNA) where: Base-Base interactions energy: -35.167 where: short stacking energy: -29.980 Base-Backbone interact. energy: -0.087 local terms energy: -51.330538 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -3.831 tors. eta vs tors. theta energy: -3.151 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: 433 Temperature: 1.350000 Total energy: -82.985579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.985579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.985579 (E_RNA) where: Base-Base interactions energy: -30.296 where: short stacking energy: -20.888 Base-Backbone interact. energy: -0.331 local terms energy: -52.358454 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: 0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -237.834731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.834731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.834731 (E_RNA) where: Base-Base interactions energy: -158.498 where: short stacking energy: -69.186 Base-Backbone interact. energy: -0.072 local terms energy: -79.265395 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -234.730882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.730882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.730882 (E_RNA) where: Base-Base interactions energy: -162.527 where: short stacking energy: -63.365 Base-Backbone interact. energy: 0.160 local terms energy: -72.363679 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -226.393191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.393191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.393191 (E_RNA) where: Base-Base interactions energy: -155.689 where: short stacking energy: -60.200 Base-Backbone interact. energy: -0.244 local terms energy: -70.459945 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -17.960 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: 434 Temperature: 1.050000 Total energy: -191.047536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.047536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.047536 (E_RNA) where: Base-Base interactions energy: -117.844 where: short stacking energy: -60.634 Base-Backbone interact. energy: 0.838 local terms energy: -74.041415 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -11.125 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -17.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -194.312076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.312076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.312076 (E_RNA) where: Base-Base interactions energy: -124.555 where: short stacking energy: -56.775 Base-Backbone interact. energy: -0.097 local terms energy: -69.660225 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -102.661999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.661999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.661999 (E_RNA) where: Base-Base interactions energy: -51.131 where: short stacking energy: -34.547 Base-Backbone interact. energy: -0.494 local terms energy: -51.037127 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -174.057642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.057642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.057642 (E_RNA) where: Base-Base interactions energy: -100.667 where: short stacking energy: -53.382 Base-Backbone interact. energy: -0.274 local terms energy: -73.116847 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -88.813076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.813076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.813076 (E_RNA) where: Base-Base interactions energy: -36.438 where: short stacking energy: -28.647 Base-Backbone interact. energy: -0.245 local terms energy: -52.129255 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -9.849 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -79.671217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.671217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.671217 (E_RNA) where: Base-Base interactions energy: -29.672 where: short stacking energy: -29.672 Base-Backbone interact. energy: -0.135 local terms energy: -49.864895 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -79.804164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.804164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.804164 (E_RNA) where: Base-Base interactions energy: -28.234 where: short stacking energy: -17.556 Base-Backbone interact. energy: -0.574 local terms energy: -50.996273 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -235.942833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.942833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.942833 (E_RNA) where: Base-Base interactions energy: -155.622 where: short stacking energy: -69.631 Base-Backbone interact. energy: -0.093 local terms energy: -80.228044 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -19.906 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: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -231.011024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.011024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.011024 (E_RNA) where: Base-Base interactions energy: -158.147 where: short stacking energy: -62.943 Base-Backbone interact. energy: -0.178 local terms energy: -72.686187 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -16.234 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: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -228.985818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.985818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.985818 (E_RNA) where: Base-Base interactions energy: -154.319 where: short stacking energy: -58.528 Base-Backbone interact. energy: -0.108 local terms energy: -74.559095 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -201.313867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.313867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.313867 (E_RNA) where: Base-Base interactions energy: -125.660 where: short stacking energy: -59.157 Base-Backbone interact. energy: -0.675 local terms energy: -74.979796 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -22.086 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: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -193.443339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.443339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.443339 (E_RNA) where: Base-Base interactions energy: -127.833 where: short stacking energy: -62.937 Base-Backbone interact. energy: -0.004 local terms energy: -65.606232 where: bonds (distance) C4'-P energy: -10.619 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -181.892975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.892975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892975 (E_RNA) where: Base-Base interactions energy: -112.696 where: short stacking energy: -47.255 Base-Backbone interact. energy: -0.097 local terms energy: -69.099756 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -104.358661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.358661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.358661 (E_RNA) where: Base-Base interactions energy: -43.076 where: short stacking energy: -30.167 Base-Backbone interact. energy: -0.020 local terms energy: -61.261860 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -101.753678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.753678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.753678 (E_RNA) where: Base-Base interactions energy: -35.285 where: short stacking energy: -35.285 Base-Backbone interact. energy: -0.011 local terms energy: -66.457622 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -10.412 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: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -77.366839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.366839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.366839 (E_RNA) where: Base-Base interactions energy: -33.278 where: short stacking energy: -33.278 Base-Backbone interact. energy: -0.101 local terms energy: -43.988200 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -10.199 flat angles P-C4'-P energy: -2.673 tors. eta vs tors. theta energy: -2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -72.777235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.777235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.777235 (E_RNA) where: Base-Base interactions energy: -28.466 where: short stacking energy: -21.002 Base-Backbone interact. energy: 0.558 local terms energy: -44.870051 where: bonds (distance) C4'-P energy: -9.357 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -6.720 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: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -233.834998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.834998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.834998 (E_RNA) where: Base-Base interactions energy: -167.363 where: short stacking energy: -59.118 Base-Backbone interact. energy: -0.105 local terms energy: -66.366812 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -11.099 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: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -230.672423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.672423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.672423 (E_RNA) where: Base-Base interactions energy: -152.135 where: short stacking energy: -54.635 Base-Backbone interact. energy: -1.070 local terms energy: -77.467437 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -226.217288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.217288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.217288 (E_RNA) where: Base-Base interactions energy: -157.317 where: short stacking energy: -58.847 Base-Backbone interact. energy: -0.508 local terms energy: -68.392796 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -9.427 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -15.738 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: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -198.564384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.564384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.564384 (E_RNA) where: Base-Base interactions energy: -124.623 where: short stacking energy: -60.159 Base-Backbone interact. energy: 1.165 local terms energy: -75.106410 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -13.103 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: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -188.182211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.182211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.182211 (E_RNA) where: Base-Base interactions energy: -123.163 where: short stacking energy: -64.239 Base-Backbone interact. energy: -0.307 local terms energy: -64.712106 where: bonds (distance) C4'-P energy: -9.443 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -13.336 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: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -193.942489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.942489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.942489 (E_RNA) where: Base-Base interactions energy: -118.909 where: short stacking energy: -55.971 Base-Backbone interact. energy: -0.003 local terms energy: -75.031009 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -86.069545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.069545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.069545 (E_RNA) where: Base-Base interactions energy: -37.301 where: short stacking energy: -35.307 Base-Backbone interact. energy: 1.452 local terms energy: -50.219977 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -10.640 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -91.403074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.403074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.403074 (E_RNA) where: Base-Base interactions energy: -30.028 where: short stacking energy: -29.542 Base-Backbone interact. energy: -0.001 local terms energy: -61.374087 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -6.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -91.942826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.942826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.942826 (E_RNA) where: Base-Base interactions energy: -43.384 where: short stacking energy: -39.108 Base-Backbone interact. energy: -0.163 local terms energy: -48.395287 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -10.500 flat angles C4'-P-C4' energy: -7.865 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -76.007972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.007972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.007972 (E_RNA) where: Base-Base interactions energy: -20.421 where: short stacking energy: -17.568 Base-Backbone interact. energy: -0.354 local terms energy: -55.233226 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -8.928 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -2.265 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: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -236.502654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.502654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.502654 (E_RNA) where: Base-Base interactions energy: -156.952 where: short stacking energy: -67.169 Base-Backbone interact. energy: -1.283 local terms energy: -78.266958 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -19.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -226.295073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.295073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.295073 (E_RNA) where: Base-Base interactions energy: -159.609 where: short stacking energy: -52.064 Base-Backbone interact. energy: -0.079 local terms energy: -66.607978 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -3.819 tors. eta vs tors. theta energy: -14.918 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: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -223.694380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.694380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.694380 (E_RNA) where: Base-Base interactions energy: -147.349 where: short stacking energy: -63.361 Base-Backbone interact. energy: -0.707 local terms energy: -75.638570 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -19.132 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: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -193.205968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.205968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.205968 (E_RNA) where: Base-Base interactions energy: -124.589 where: short stacking energy: -57.109 Base-Backbone interact. energy: -0.011 local terms energy: -68.605515 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -15.192 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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -193.279052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.279052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.279052 (E_RNA) where: Base-Base interactions energy: -120.723 where: short stacking energy: -61.965 Base-Backbone interact. energy: 0.171 local terms energy: -72.726561 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -194.334258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.334258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.334258 (E_RNA) where: Base-Base interactions energy: -115.580 where: short stacking energy: -54.442 Base-Backbone interact. energy: -0.769 local terms energy: -77.986105 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -18.496 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: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -92.301066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.301066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.301066 (E_RNA) where: Base-Base interactions energy: -32.479 where: short stacking energy: -25.941 Base-Backbone interact. energy: -0.405 local terms energy: -59.416624 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: 0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -89.684242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.684242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.684242 (E_RNA) where: Base-Base interactions energy: -36.508 where: short stacking energy: -35.202 Base-Backbone interact. energy: -0.151 local terms energy: -53.024657 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -11.114 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -6.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -80.580925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.580925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.580925 (E_RNA) where: Base-Base interactions energy: -30.963 where: short stacking energy: -29.055 Base-Backbone interact. energy: -0.155 local terms energy: -49.462771 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -81.750776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.750776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.750776 (E_RNA) where: Base-Base interactions energy: -35.137 where: short stacking energy: -17.983 Base-Backbone interact. energy: -0.720 local terms energy: -45.893825 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -6.509 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -2.763 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: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -239.988054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.988054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.988054 (E_RNA) where: Base-Base interactions energy: -159.781 where: short stacking energy: -60.326 Base-Backbone interact. energy: -0.113 local terms energy: -80.094339 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -235.297261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.297261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.297261 (E_RNA) where: Base-Base interactions energy: -159.858 where: short stacking energy: -59.061 Base-Backbone interact. energy: -0.165 local terms energy: -75.274808 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -3.677 tors. eta vs tors. theta energy: -18.528 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: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -222.840419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.840419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.840419 (E_RNA) where: Base-Base interactions energy: -139.233 where: short stacking energy: -55.711 Base-Backbone interact. energy: -1.256 local terms energy: -82.351365 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -195.530130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.530130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.530130 (E_RNA) where: Base-Base interactions energy: -121.945 where: short stacking energy: -58.376 Base-Backbone interact. energy: -0.116 local terms energy: -73.469435 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -173.785310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.785310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.785310 (E_RNA) where: Base-Base interactions energy: -102.464 where: short stacking energy: -45.729 Base-Backbone interact. energy: -0.111 local terms energy: -71.209873 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -14.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -195.476458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.476458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.476458 (E_RNA) where: Base-Base interactions energy: -124.102 where: short stacking energy: -60.628 Base-Backbone interact. energy: -0.186 local terms energy: -71.189121 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -109.625331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.625331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.625331 (E_RNA) where: Base-Base interactions energy: -61.422 where: short stacking energy: -38.537 Base-Backbone interact. energy: -0.029 local terms energy: -48.174356 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -10.073 flat angles P-C4'-P energy: -4.863 tors. eta vs tors. theta energy: -7.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -105.909178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.909178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.909178 (E_RNA) where: Base-Base interactions energy: -48.675 where: short stacking energy: -36.841 Base-Backbone interact. energy: -0.383 local terms energy: -56.851566 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -9.496 flat angles C4'-P-C4' energy: -11.843 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -84.481359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.481359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.481359 (E_RNA) where: Base-Base interactions energy: -34.871 where: short stacking energy: -33.990 Base-Backbone interact. energy: -0.336 local terms energy: -49.274056 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -88.587974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.587974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.587974 (E_RNA) where: Base-Base interactions energy: -37.994 where: short stacking energy: -34.447 Base-Backbone interact. energy: 0.272 local terms energy: -50.865852 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -3.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -231.538017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.538017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.538017 (E_RNA) where: Base-Base interactions energy: -150.954 where: short stacking energy: -64.551 Base-Backbone interact. energy: 0.417 local terms energy: -81.000969 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -14.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -232.485849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.485849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.485849 (E_RNA) where: Base-Base interactions energy: -157.985 where: short stacking energy: -60.236 Base-Backbone interact. energy: -0.107 local terms energy: -74.393885 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -222.844811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.844811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.844811 (E_RNA) where: Base-Base interactions energy: -153.100 where: short stacking energy: -56.028 Base-Backbone interact. energy: -1.014 local terms energy: -68.730527 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -194.752564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.752564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.752564 (E_RNA) where: Base-Base interactions energy: -127.076 where: short stacking energy: -62.003 Base-Backbone interact. energy: -0.003 local terms energy: -67.673800 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -11.896 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -192.357338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.357338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.357338 (E_RNA) where: Base-Base interactions energy: -121.789 where: short stacking energy: -58.881 Base-Backbone interact. energy: -0.055 local terms energy: -70.512618 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -17.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -181.012943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.012943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.012943 (E_RNA) where: Base-Base interactions energy: -114.878 where: short stacking energy: -49.935 Base-Backbone interact. energy: -0.067 local terms energy: -66.068394 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -11.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -88.689593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.689593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.689593 (E_RNA) where: Base-Base interactions energy: -40.749 where: short stacking energy: -25.609 Base-Backbone interact. energy: -0.298 local terms energy: -47.642935 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -11.528 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -6.404 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: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -87.730184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.730184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.730184 (E_RNA) where: Base-Base interactions energy: -27.599 where: short stacking energy: -27.599 Base-Backbone interact. energy: -0.002 local terms energy: -60.129286 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -7.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -87.840152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.840152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.840152 (E_RNA) where: Base-Base interactions energy: -34.200 where: short stacking energy: -32.868 Base-Backbone interact. energy: -0.142 local terms energy: -53.497636 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -2.919 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: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -77.516019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.516019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.516019 (E_RNA) where: Base-Base interactions energy: -26.682 where: short stacking energy: -23.416 Base-Backbone interact. energy: -0.167 local terms energy: -50.667017 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: 0.105 tors. eta vs tors. theta energy: -6.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -231.578533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.578533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.578533 (E_RNA) where: Base-Base interactions energy: -164.352 where: short stacking energy: -61.763 Base-Backbone interact. energy: -0.131 local terms energy: -67.096306 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -16.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -236.557157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.557157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.557157 (E_RNA) where: Base-Base interactions energy: -161.463 where: short stacking energy: -71.693 Base-Backbone interact. energy: -0.119 local terms energy: -74.975436 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -3.959 tors. eta vs tors. theta energy: -22.570 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: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -197.958233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.958233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.958233 (E_RNA) where: Base-Base interactions energy: -128.944 where: short stacking energy: -66.266 Base-Backbone interact. energy: -0.019 local terms energy: -68.995059 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -14.743 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: 440 Temperature: 1.050000 Total energy: -227.076177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.076177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.076177 (E_RNA) where: Base-Base interactions energy: -157.606 where: short stacking energy: -56.167 Base-Backbone interact. energy: -0.110 local terms energy: -69.360201 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -180.517906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.517906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.517906 (E_RNA) where: Base-Base interactions energy: -120.499 where: short stacking energy: -54.649 Base-Backbone interact. energy: 0.325 local terms energy: -60.343948 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -12.019 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -8.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -170.963954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.963954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.963954 (E_RNA) where: Base-Base interactions energy: -110.759 where: short stacking energy: -50.316 Base-Backbone interact. energy: -0.059 local terms energy: -60.145976 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -11.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -118.425820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.425820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.425820 (E_RNA) where: Base-Base interactions energy: -61.761 where: short stacking energy: -41.305 Base-Backbone interact. energy: -0.007 local terms energy: -56.658048 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -101.696373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.696373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.696373 (E_RNA) where: Base-Base interactions energy: -44.091 where: short stacking energy: -24.305 Base-Backbone interact. energy: -0.568 local terms energy: -57.037221 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -8.628 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: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -86.172342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.172342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.172342 (E_RNA) where: Base-Base interactions energy: -29.542 where: short stacking energy: -29.542 Base-Backbone interact. energy: -0.214 local terms energy: -56.417068 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -11.338 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -2.773 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: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -84.446389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.446389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.446389 (E_RNA) where: Base-Base interactions energy: -21.609 where: short stacking energy: -20.035 Base-Backbone interact. energy: -0.143 local terms energy: -62.694059 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -12.248 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: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -236.999084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.999084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.999084 (E_RNA) where: Base-Base interactions energy: -161.806 where: short stacking energy: -63.980 Base-Backbone interact. energy: -0.569 local terms energy: -74.623819 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -19.004 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: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -228.396019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.396019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.396019 (E_RNA) where: Base-Base interactions energy: -147.408 where: short stacking energy: -54.404 Base-Backbone interact. energy: -0.859 local terms energy: -80.128834 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -201.988986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.988986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.988986 (E_RNA) where: Base-Base interactions energy: -129.885 where: short stacking energy: -63.220 Base-Backbone interact. energy: -0.788 local terms energy: -71.316298 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -195.647135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.647135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.647135 (E_RNA) where: Base-Base interactions energy: -119.186 where: short stacking energy: -61.338 Base-Backbone interact. energy: 0.195 local terms energy: -76.656403 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -215.831481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.831481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.831481 (E_RNA) where: Base-Base interactions energy: -145.420 where: short stacking energy: -62.649 Base-Backbone interact. energy: -0.118 local terms energy: -70.294319 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -168.895358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.895358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.895358 (E_RNA) where: Base-Base interactions energy: -105.076 where: short stacking energy: -46.867 Base-Backbone interact. energy: 1.156 local terms energy: -64.976101 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -111.735552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.735552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.735552 (E_RNA) where: Base-Base interactions energy: -62.222 where: short stacking energy: -36.554 Base-Backbone interact. energy: -0.785 local terms energy: -48.728320 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -11.564 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -6.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -85.458711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.458711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.458711 (E_RNA) where: Base-Base interactions energy: -32.854 where: short stacking energy: -28.064 Base-Backbone interact. energy: -1.682 local terms energy: -50.921825 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: 0.826 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: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -86.243264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.243264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.243264 (E_RNA) where: Base-Base interactions energy: -35.487 where: short stacking energy: -32.262 Base-Backbone interact. energy: 2.969 local terms energy: -53.725344 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -82.200650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.200650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.200650 (E_RNA) where: Base-Base interactions energy: -24.381 where: short stacking energy: -24.381 Base-Backbone interact. energy: -0.009 local terms energy: -57.809891 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -234.920770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.920770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.920770 (E_RNA) where: Base-Base interactions energy: -164.567 where: short stacking energy: -62.363 Base-Backbone interact. energy: 0.261 local terms energy: -70.614422 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -10.165 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: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -232.805154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.805154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.805154 (E_RNA) where: Base-Base interactions energy: -155.430 where: short stacking energy: -54.198 Base-Backbone interact. energy: -0.213 local terms energy: -77.162206 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -13.979 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: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -191.869329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.869329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.869329 (E_RNA) where: Base-Base interactions energy: -119.115 where: short stacking energy: -58.968 Base-Backbone interact. energy: -0.058 local terms energy: -72.696432 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -14.133 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: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -195.567060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.567060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.567060 (E_RNA) where: Base-Base interactions energy: -123.718 where: short stacking energy: -54.562 Base-Backbone interact. energy: 0.167 local terms energy: -72.015993 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -8.209 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: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -221.509379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.509379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.509379 (E_RNA) where: Base-Base interactions energy: -149.175 where: short stacking energy: -56.144 Base-Backbone interact. energy: 2.379 local terms energy: -74.713641 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -17.283 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: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -173.004671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.004671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.004671 (E_RNA) where: Base-Base interactions energy: -108.539 where: short stacking energy: -44.981 Base-Backbone interact. energy: -0.442 local terms energy: -64.024144 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -11.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -84.060386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.060386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.060386 (E_RNA) where: Base-Base interactions energy: -31.425 where: short stacking energy: -28.402 Base-Backbone interact. energy: 0.468 local terms energy: -53.103791 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -79.350931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.350931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.350931 (E_RNA) where: Base-Base interactions energy: -31.670 where: short stacking energy: -26.661 Base-Backbone interact. energy: -0.046 local terms energy: -47.634450 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -7.153 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -9.197 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: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -76.372202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.372202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.372202 (E_RNA) where: Base-Base interactions energy: -21.598 where: short stacking energy: -18.708 Base-Backbone interact. energy: 2.257 local terms energy: -57.031196 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -3.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -82.406789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.406789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.406789 (E_RNA) where: Base-Base interactions energy: -33.392 where: short stacking energy: -24.129 Base-Backbone interact. energy: -0.247 local terms energy: -48.768240 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: 4.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -240.292671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.292671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.292671 (E_RNA) where: Base-Base interactions energy: -168.084 where: short stacking energy: -67.249 Base-Backbone interact. energy: 1.007 local terms energy: -73.216251 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -19.929 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: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -233.558500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.558500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.558500 (E_RNA) where: Base-Base interactions energy: -157.277 where: short stacking energy: -57.729 Base-Backbone interact. energy: -0.090 local terms energy: -76.190974 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -20.814 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: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -201.811719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.811719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.811719 (E_RNA) where: Base-Base interactions energy: -126.873 where: short stacking energy: -64.909 Base-Backbone interact. energy: -0.009 local terms energy: -74.929850 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -224.990963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.990963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.990963 (E_RNA) where: Base-Base interactions energy: -145.651 where: short stacking energy: -57.204 Base-Backbone interact. energy: -0.378 local terms energy: -78.961893 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -14.816 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: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -180.714223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.714223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.714223 (E_RNA) where: Base-Base interactions energy: -116.702 where: short stacking energy: -53.875 Base-Backbone interact. energy: -0.006 local terms energy: -64.006260 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -187.283956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.283956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.283956 (E_RNA) where: Base-Base interactions energy: -112.971 where: short stacking energy: -57.575 Base-Backbone interact. energy: -0.042 local terms energy: -74.271206 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -94.489077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.489077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.489077 (E_RNA) where: Base-Base interactions energy: -37.987 where: short stacking energy: -16.066 Base-Backbone interact. energy: -0.831 local terms energy: -55.670749 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -79.047246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.047246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.047246 (E_RNA) where: Base-Base interactions energy: -27.198 where: short stacking energy: -27.764 Base-Backbone interact. energy: -0.632 local terms energy: -51.217764 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: 3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -93.616807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.616807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.616807 (E_RNA) where: Base-Base interactions energy: -35.365 where: short stacking energy: -28.618 Base-Backbone interact. energy: -0.631 local terms energy: -57.621274 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -11.355 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -84.002067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.002067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.002067 (E_RNA) where: Base-Base interactions energy: -29.947 where: short stacking energy: -25.097 Base-Backbone interact. energy: -0.082 local terms energy: -53.972200 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: 3.289 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: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -238.892633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.892633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.892633 (E_RNA) where: Base-Base interactions energy: -158.310 where: short stacking energy: -52.971 Base-Backbone interact. energy: -0.290 local terms energy: -80.292930 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -17.945 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: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -235.967562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.967562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.967562 (E_RNA) where: Base-Base interactions energy: -164.553 where: short stacking energy: -59.955 Base-Backbone interact. energy: -0.149 local terms energy: -71.265944 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -9.619 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -222.121031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.121031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.121031 (E_RNA) where: Base-Base interactions energy: -154.322 where: short stacking energy: -58.172 Base-Backbone interact. energy: -0.919 local terms energy: -66.880186 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -10.309 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -17.326 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: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -201.429590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.429590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.429590 (E_RNA) where: Base-Base interactions energy: -119.390 where: short stacking energy: -54.978 Base-Backbone interact. energy: -0.098 local terms energy: -81.942011 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -182.360943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.360943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.360943 (E_RNA) where: Base-Base interactions energy: -119.098 where: short stacking energy: -44.491 Base-Backbone interact. energy: -0.199 local terms energy: -63.063481 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -10.134 flat angles P-C4'-P energy: -11.654 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: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -157.867457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.867457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.867457 (E_RNA) where: Base-Base interactions energy: -95.758 where: short stacking energy: -48.285 Base-Backbone interact. energy: -0.115 local terms energy: -61.993705 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -101.054957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.054957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.054957 (E_RNA) where: Base-Base interactions energy: -43.048 where: short stacking energy: -29.575 Base-Backbone interact. energy: 1.744 local terms energy: -59.751356 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -11.321 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -127.238290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.238290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.238290 (E_RNA) where: Base-Base interactions energy: -79.958 where: short stacking energy: -38.127 Base-Backbone interact. energy: -0.346 local terms energy: -46.934506 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -9.070 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -79.800739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.800739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.800739 (E_RNA) where: Base-Base interactions energy: -29.037 where: short stacking energy: -29.037 Base-Backbone interact. energy: 1.936 local terms energy: -52.700049 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -75.833270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.833270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.833270 (E_RNA) where: Base-Base interactions energy: -22.385 where: short stacking energy: -22.385 Base-Backbone interact. energy: -0.179 local terms energy: -53.269017 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -9.424 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -5.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -244.452308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.452308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.452308 (E_RNA) where: Base-Base interactions energy: -166.076 where: short stacking energy: -63.279 Base-Backbone interact. energy: -2.011 local terms energy: -76.365240 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -243.515392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.515392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.515392 (E_RNA) where: Base-Base interactions energy: -166.566 where: short stacking energy: -67.236 Base-Backbone interact. energy: -0.083 local terms energy: -76.865657 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -222.684435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.684435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.684435 (E_RNA) where: Base-Base interactions energy: -148.271 where: short stacking energy: -53.852 Base-Backbone interact. energy: -1.476 local terms energy: -72.937532 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -11.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -191.061284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.061284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.061284 (E_RNA) where: Base-Base interactions energy: -129.970 where: short stacking energy: -52.966 Base-Backbone interact. energy: -0.097 local terms energy: -60.994058 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -3.775 tors. eta vs tors. theta energy: -14.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -184.360632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.360632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.360632 (E_RNA) where: Base-Base interactions energy: -116.913 where: short stacking energy: -63.369 Base-Backbone interact. energy: -0.131 local terms energy: -67.317406 where: bonds (distance) C4'-P energy: -9.690 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -100.344261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.344261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.344261 (E_RNA) where: Base-Base interactions energy: -43.264 where: short stacking energy: -40.794 Base-Backbone interact. energy: -0.184 local terms energy: -56.896689 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -8.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -161.014935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.014935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.014935 (E_RNA) where: Base-Base interactions energy: -100.111 where: short stacking energy: -47.689 Base-Backbone interact. energy: -0.026 local terms energy: -60.877914 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -11.252 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -12.829 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: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -134.924728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.924728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.924728 (E_RNA) where: Base-Base interactions energy: -84.620 where: short stacking energy: -33.250 Base-Backbone interact. energy: 2.284 local terms energy: -52.588524 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -82.725436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.725436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.725436 (E_RNA) where: Base-Base interactions energy: -34.467 where: short stacking energy: -33.701 Base-Backbone interact. energy: -0.145 local terms energy: -48.114289 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -10.708 flat angles P-C4'-P energy: -3.645 tors. eta vs tors. theta energy: -4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -89.298216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.298216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.298216 (E_RNA) where: Base-Base interactions energy: -35.548 where: short stacking energy: -34.337 Base-Backbone interact. energy: 0.171 local terms energy: -53.920835 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -3.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -242.191803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.191803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.191803 (E_RNA) where: Base-Base interactions energy: -160.946 where: short stacking energy: -63.738 Base-Backbone interact. energy: 0.114 local terms energy: -81.360431 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -19.431 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: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -224.431858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.431858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.431858 (E_RNA) where: Base-Base interactions energy: -144.123 where: short stacking energy: -63.033 Base-Backbone interact. energy: -0.997 local terms energy: -79.311977 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -17.725 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: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -216.465805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.465805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.465805 (E_RNA) where: Base-Base interactions energy: -139.625 where: short stacking energy: -70.697 Base-Backbone interact. energy: 0.109 local terms energy: -76.949944 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -18.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -192.130768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.130768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.130768 (E_RNA) where: Base-Base interactions energy: -124.311 where: short stacking energy: -56.039 Base-Backbone interact. energy: -0.001 local terms energy: -67.819372 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -4.681 tors. eta vs tors. theta energy: -16.864 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: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -114.520638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.520638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.520638 (E_RNA) where: Base-Base interactions energy: -49.476 where: short stacking energy: -47.963 Base-Backbone interact. energy: -0.001 local terms energy: -65.044120 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -176.721257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.721257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.721257 (E_RNA) where: Base-Base interactions energy: -110.190 where: short stacking energy: -53.365 Base-Backbone interact. energy: -0.143 local terms energy: -66.387755 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -10.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -153.880104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.880104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.880104 (E_RNA) where: Base-Base interactions energy: -92.431 where: short stacking energy: -48.982 Base-Backbone interact. energy: -0.186 local terms energy: -61.263485 where: bonds (distance) C4'-P energy: -11.179 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -10.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -149.905807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.905807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.905807 (E_RNA) where: Base-Base interactions energy: -94.341 where: short stacking energy: -42.937 Base-Backbone interact. energy: -0.170 local terms energy: -55.395061 where: bonds (distance) C4'-P energy: -9.092 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -9.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -86.069248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.069248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.069248 (E_RNA) where: Base-Base interactions energy: -38.931 where: short stacking energy: -23.933 Base-Backbone interact. energy: -1.124 local terms energy: -46.013896 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -8.702 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: 2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -79.225462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.225462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.225462 (E_RNA) where: Base-Base interactions energy: -33.600 where: short stacking energy: -22.672 Base-Backbone interact. energy: 1.334 local terms energy: -46.958874 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -9.935 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -2.806 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: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -235.869450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.869450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.869450 (E_RNA) where: Base-Base interactions energy: -162.220 where: short stacking energy: -64.265 Base-Backbone interact. energy: -0.143 local terms energy: -73.506885 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -231.133223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.133223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.133223 (E_RNA) where: Base-Base interactions energy: -160.011 where: short stacking energy: -65.626 Base-Backbone interact. energy: -0.204 local terms energy: -70.918110 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -229.929755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.929755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.929755 (E_RNA) where: Base-Base interactions energy: -150.097 where: short stacking energy: -60.955 Base-Backbone interact. energy: -0.763 local terms energy: -79.069960 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -188.677559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.677559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.677559 (E_RNA) where: Base-Base interactions energy: -120.739 where: short stacking energy: -63.472 Base-Backbone interact. energy: -0.046 local terms energy: -67.892487 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -128.823596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.823596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.823596 (E_RNA) where: Base-Base interactions energy: -66.011 where: short stacking energy: -55.036 Base-Backbone interact. energy: -0.134 local terms energy: -62.678725 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -178.558467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.558467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.558467 (E_RNA) where: Base-Base interactions energy: -112.161 where: short stacking energy: -52.795 Base-Backbone interact. energy: -0.272 local terms energy: -66.125864 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -177.371048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.371048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.371048 (E_RNA) where: Base-Base interactions energy: -108.014 where: short stacking energy: -54.735 Base-Backbone interact. energy: -1.123 local terms energy: -68.234182 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -13.347 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: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -131.326090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.326090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.326090 (E_RNA) where: Base-Base interactions energy: -78.085 where: short stacking energy: -41.112 Base-Backbone interact. energy: -0.011 local terms energy: -53.229639 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -95.115044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.115044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.115044 (E_RNA) where: Base-Base interactions energy: -44.473 where: short stacking energy: -24.463 Base-Backbone interact. energy: 2.346 local terms energy: -52.988194 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -82.589344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.589344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.589344 (E_RNA) where: Base-Base interactions energy: -32.468 where: short stacking energy: -32.468 Base-Backbone interact. energy: -0.152 local terms energy: -49.968910 where: bonds (distance) C4'-P energy: -5.904 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -9.779 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -234.680662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.680662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.680662 (E_RNA) where: Base-Base interactions energy: -152.275 where: short stacking energy: -67.327 Base-Backbone interact. energy: -0.194 local terms energy: -82.212412 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -242.674230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.674230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.674230 (E_RNA) where: Base-Base interactions energy: -176.943 where: short stacking energy: -62.460 Base-Backbone interact. energy: -0.406 local terms energy: -65.326008 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -10.872 flat angles P-C4'-P energy: 0.568 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -226.547816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.547816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.547816 (E_RNA) where: Base-Base interactions energy: -157.048 where: short stacking energy: -62.631 Base-Backbone interact. energy: -0.169 local terms energy: -69.330334 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -15.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -179.549630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.549630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.549630 (E_RNA) where: Base-Base interactions energy: -106.760 where: short stacking energy: -53.197 Base-Backbone interact. energy: -0.034 local terms energy: -72.755299 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -15.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -177.307910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.307910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.307910 (E_RNA) where: Base-Base interactions energy: -105.198 where: short stacking energy: -59.710 Base-Backbone interact. energy: -0.005 local terms energy: -72.104817 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -16.030 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: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -105.033666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.033666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.033666 (E_RNA) where: Base-Base interactions energy: -52.828 where: short stacking energy: -29.871 Base-Backbone interact. energy: -0.223 local terms energy: -51.982845 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -1.704 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: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -166.997435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.997435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.997435 (E_RNA) where: Base-Base interactions energy: -115.865 where: short stacking energy: -49.989 Base-Backbone interact. energy: 0.338 local terms energy: -51.470428 where: bonds (distance) C4'-P energy: -6.720 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -9.055 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -153.460893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.460893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.460893 (E_RNA) where: Base-Base interactions energy: -88.560 where: short stacking energy: -46.602 Base-Backbone interact. energy: 4.169 local terms energy: -69.070011 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -13.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -83.053703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.053703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.053703 (E_RNA) where: Base-Base interactions energy: -42.360 where: short stacking energy: -34.012 Base-Backbone interact. energy: -0.162 local terms energy: -40.530766 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -9.495 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -4.652 tors. eta vs tors. theta energy: -0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -88.272522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.272522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.272522 (E_RNA) where: Base-Base interactions energy: -36.899 where: short stacking energy: -33.623 Base-Backbone interact. energy: -0.127 local terms energy: -51.246153 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -9.631 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -235.799229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.799229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.799229 (E_RNA) where: Base-Base interactions energy: -163.330 where: short stacking energy: -64.806 Base-Backbone interact. energy: -0.089 local terms energy: -72.380120 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -18.053 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: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -233.723211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.723211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.723211 (E_RNA) where: Base-Base interactions energy: -154.999 where: short stacking energy: -58.940 Base-Backbone interact. energy: 0.311 local terms energy: -79.035578 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -229.968263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.968263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.968263 (E_RNA) where: Base-Base interactions energy: -158.608 where: short stacking energy: -70.900 Base-Backbone interact. energy: -0.045 local terms energy: -71.315499 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: -18.176 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: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -191.934495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.934495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.934495 (E_RNA) where: Base-Base interactions energy: -124.112 where: short stacking energy: -70.183 Base-Backbone interact. energy: -0.002 local terms energy: -67.820706 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -175.164076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.164076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.164076 (E_RNA) where: Base-Base interactions energy: -106.960 where: short stacking energy: -55.415 Base-Backbone interact. energy: -0.293 local terms energy: -67.911622 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -11.323 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -20.578 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: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -178.430185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.430185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.430185 (E_RNA) where: Base-Base interactions energy: -116.760 where: short stacking energy: -49.402 Base-Backbone interact. energy: 0.694 local terms energy: -62.363925 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -115.132029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.132029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.132029 (E_RNA) where: Base-Base interactions energy: -52.546 where: short stacking energy: -36.559 Base-Backbone interact. energy: -1.231 local terms energy: -61.354538 where: bonds (distance) C4'-P energy: -9.854 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -4.724 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: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -166.914435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.914435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.914435 (E_RNA) where: Base-Base interactions energy: -100.582 where: short stacking energy: -43.404 Base-Backbone interact. energy: -0.005 local terms energy: -66.327347 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -15.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -96.988992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.988992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.988992 (E_RNA) where: Base-Base interactions energy: -36.152 where: short stacking energy: -22.842 Base-Backbone interact. energy: 0.146 local terms energy: -60.982530 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -7.042 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: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -80.900405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.900405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.900405 (E_RNA) where: Base-Base interactions energy: -37.636 where: short stacking energy: -34.645 Base-Backbone interact. energy: -0.098 local terms energy: -43.165923 where: bonds (distance) C4'-P energy: -10.055 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -9.359 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -238.977181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.977181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.977181 (E_RNA) where: Base-Base interactions energy: -161.965 where: short stacking energy: -65.198 Base-Backbone interact. energy: -0.701 local terms energy: -76.310441 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -17.474 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: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -235.715068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.715068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.715068 (E_RNA) where: Base-Base interactions energy: -156.608 where: short stacking energy: -65.431 Base-Backbone interact. energy: -0.048 local terms energy: -79.058374 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -18.425 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: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -203.510648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.510648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.510648 (E_RNA) where: Base-Base interactions energy: -129.635 where: short stacking energy: -50.664 Base-Backbone interact. energy: 0.073 local terms energy: -73.948547 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -14.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -201.983840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.983840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.983840 (E_RNA) where: Base-Base interactions energy: -125.928 where: short stacking energy: -65.533 Base-Backbone interact. energy: -0.099 local terms energy: -75.956564 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -165.019000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.019000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.019000 (E_RNA) where: Base-Base interactions energy: -104.245 where: short stacking energy: -48.468 Base-Backbone interact. energy: -0.065 local terms energy: -60.709449 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -3.794 tors. eta vs tors. theta energy: -14.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -181.434817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.434817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.434817 (E_RNA) where: Base-Base interactions energy: -112.046 where: short stacking energy: -52.076 Base-Backbone interact. energy: -0.429 local terms energy: -68.960551 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -161.708057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.708057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.708057 (E_RNA) where: Base-Base interactions energy: -91.003 where: short stacking energy: -47.511 Base-Backbone interact. energy: -0.089 local terms energy: -70.615624 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -10.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -85.833014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.833014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.833014 (E_RNA) where: Base-Base interactions energy: -26.957 where: short stacking energy: -28.435 Base-Backbone interact. energy: -0.415 local terms energy: -58.461022 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -6.970 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: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -87.029350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.029350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.029350 (E_RNA) where: Base-Base interactions energy: -43.053 where: short stacking energy: -35.899 Base-Backbone interact. energy: -0.255 local terms energy: -43.721097 where: bonds (distance) C4'-P energy: -8.168 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -9.529 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -4.551 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: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -85.014560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.014560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.014560 (E_RNA) where: Base-Base interactions energy: -35.601 where: short stacking energy: -33.925 Base-Backbone interact. energy: -0.015 local terms energy: -49.398134 where: bonds (distance) C4'-P energy: -9.971 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -234.134013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.134013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.134013 (E_RNA) where: Base-Base interactions energy: -158.069 where: short stacking energy: -64.330 Base-Backbone interact. energy: -0.103 local terms energy: -75.962635 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -218.112505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.112505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.112505 (E_RNA) where: Base-Base interactions energy: -141.256 where: short stacking energy: -57.501 Base-Backbone interact. energy: -0.133 local terms energy: -76.723582 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -227.144432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.144432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.144432 (E_RNA) where: Base-Base interactions energy: -147.834 where: short stacking energy: -66.868 Base-Backbone interact. energy: -1.224 local terms energy: -78.086273 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -15.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -192.509531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.509531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.509531 (E_RNA) where: Base-Base interactions energy: -116.933 where: short stacking energy: -57.549 Base-Backbone interact. energy: -0.070 local terms energy: -75.506758 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -182.955869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.955869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.955869 (E_RNA) where: Base-Base interactions energy: -116.440 where: short stacking energy: -55.877 Base-Backbone interact. energy: -0.041 local terms energy: -66.474773 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -13.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -188.205554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.205554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.205554 (E_RNA) where: Base-Base interactions energy: -123.318 where: short stacking energy: -59.274 Base-Backbone interact. energy: 2.689 local terms energy: -67.577037 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -13.178 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: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -174.872258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.872258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.872258 (E_RNA) where: Base-Base interactions energy: -104.497 where: short stacking energy: -41.498 Base-Backbone interact. energy: -0.386 local terms energy: -69.989930 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -12.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -89.726229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.726229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.726229 (E_RNA) where: Base-Base interactions energy: -42.596 where: short stacking energy: -27.646 Base-Backbone interact. energy: -0.170 local terms energy: -46.960336 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -11.668 flat angles C4'-P-C4' energy: -8.589 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -5.215 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: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -83.332617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.332617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.332617 (E_RNA) where: Base-Base interactions energy: -37.765 where: short stacking energy: -37.765 Base-Backbone interact. energy: -0.063 local terms energy: -45.504158 where: bonds (distance) C4'-P energy: -10.434 bonds (distance) P-C4' energy: -10.786 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -4.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -82.866085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.866085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.866085 (E_RNA) where: Base-Base interactions energy: -35.496 where: short stacking energy: -24.633 Base-Backbone interact. energy: 1.539 local terms energy: -48.909385 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -7.235 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: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -228.483159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.483159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.483159 (E_RNA) where: Base-Base interactions energy: -153.293 where: short stacking energy: -63.113 Base-Backbone interact. energy: -0.086 local terms energy: -75.104451 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -15.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -233.161628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.161628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.161628 (E_RNA) where: Base-Base interactions energy: -157.271 where: short stacking energy: -58.222 Base-Backbone interact. energy: -0.158 local terms energy: -75.732862 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -233.090029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.090029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.090029 (E_RNA) where: Base-Base interactions energy: -163.139 where: short stacking energy: -62.186 Base-Backbone interact. energy: -0.492 local terms energy: -69.458763 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -4.510 tors. eta vs tors. theta energy: -16.672 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: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -202.785702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.785702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.785702 (E_RNA) where: Base-Base interactions energy: -131.338 where: short stacking energy: -64.985 Base-Backbone interact. energy: -0.443 local terms energy: -71.004353 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -189.064724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.064724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.064724 (E_RNA) where: Base-Base interactions energy: -123.449 where: short stacking energy: -53.935 Base-Backbone interact. energy: -0.001 local terms energy: -65.615458 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -13.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -181.834030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.834030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.834030 (E_RNA) where: Base-Base interactions energy: -117.886 where: short stacking energy: -43.147 Base-Backbone interact. energy: 0.162 local terms energy: -64.109917 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -176.046598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.046598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.046598 (E_RNA) where: Base-Base interactions energy: -110.275 where: short stacking energy: -58.181 Base-Backbone interact. energy: -0.079 local terms energy: -65.691862 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -9.456 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -15.730 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: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -93.442691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.442691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.442691 (E_RNA) where: Base-Base interactions energy: -40.493 where: short stacking energy: -39.735 Base-Backbone interact. energy: -0.042 local terms energy: -52.907469 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -6.142 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: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -92.424018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.424018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.424018 (E_RNA) where: Base-Base interactions energy: -39.373 where: short stacking energy: -33.182 Base-Backbone interact. energy: 1.293 local terms energy: -54.343993 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -84.683835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.683835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.683835 (E_RNA) where: Base-Base interactions energy: -28.129 where: short stacking energy: -21.033 Base-Backbone interact. energy: -0.043 local terms energy: -56.512197 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -223.008898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.008898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.008898 (E_RNA) where: Base-Base interactions energy: -144.084 where: short stacking energy: -67.389 Base-Backbone interact. energy: -0.002 local terms energy: -78.922218 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -235.536740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.536740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.536740 (E_RNA) where: Base-Base interactions energy: -156.441 where: short stacking energy: -62.003 Base-Backbone interact. energy: -1.219 local terms energy: -77.876418 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -18.355 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: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -236.700105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.700105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.700105 (E_RNA) where: Base-Base interactions energy: -157.352 where: short stacking energy: -65.254 Base-Backbone interact. energy: -0.085 local terms energy: -79.263047 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -17.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -190.217717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.217717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.217717 (E_RNA) where: Base-Base interactions energy: -123.376 where: short stacking energy: -63.461 Base-Backbone interact. energy: -0.394 local terms energy: -66.447041 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -10.742 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -169.030718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.030718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.030718 (E_RNA) where: Base-Base interactions energy: -104.437 where: short stacking energy: -50.845 Base-Backbone interact. energy: -0.027 local terms energy: -64.566577 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -10.850 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: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -173.420439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.420439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.420439 (E_RNA) where: Base-Base interactions energy: -110.683 where: short stacking energy: -56.803 Base-Backbone interact. energy: -0.011 local terms energy: -62.727035 where: bonds (distance) C4'-P energy: -10.184 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -154.834347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.834347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.834347 (E_RNA) where: Base-Base interactions energy: -87.303 where: short stacking energy: -43.878 Base-Backbone interact. energy: -0.069 local terms energy: -67.462144 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -95.345418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.345418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.345418 (E_RNA) where: Base-Base interactions energy: -45.510 where: short stacking energy: -26.620 Base-Backbone interact. energy: -0.150 local terms energy: -49.685081 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -10.944 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -8.456 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: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -85.186782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.186782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.186782 (E_RNA) where: Base-Base interactions energy: -26.375 where: short stacking energy: -26.172 Base-Backbone interact. energy: -0.049 local terms energy: -58.762736 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -4.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -77.018132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.018132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.018132 (E_RNA) where: Base-Base interactions energy: -37.250 where: short stacking energy: -26.955 Base-Backbone interact. energy: 2.479 local terms energy: -42.247099 where: bonds (distance) C4'-P energy: -5.781 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -238.540681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.540681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.540681 (E_RNA) where: Base-Base interactions energy: -161.617 where: short stacking energy: -67.480 Base-Backbone interact. energy: -0.344 local terms energy: -76.578944 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -18.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -205.488065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.488065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.488065 (E_RNA) where: Base-Base interactions energy: -133.217 where: short stacking energy: -62.064 Base-Backbone interact. energy: 0.642 local terms energy: -72.912759 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -10.103 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -211.113393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.113393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.113393 (E_RNA) where: Base-Base interactions energy: -131.533 where: short stacking energy: -63.608 Base-Backbone interact. energy: -1.057 local terms energy: -78.522944 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -18.223 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: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -221.221505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.221505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.221505 (E_RNA) where: Base-Base interactions energy: -148.094 where: short stacking energy: -66.752 Base-Backbone interact. energy: -0.124 local terms energy: -73.004069 where: bonds (distance) C4'-P energy: -9.960 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -12.655 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: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -163.908385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.908385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.908385 (E_RNA) where: Base-Base interactions energy: -100.655 where: short stacking energy: -48.306 Base-Backbone interact. energy: -0.108 local terms energy: -63.145726 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -10.544 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: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -163.528228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.528228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.528228 (E_RNA) where: Base-Base interactions energy: -99.574 where: short stacking energy: -46.779 Base-Backbone interact. energy: -0.217 local terms energy: -63.736986 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -10.997 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -11.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -138.409450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.409450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.409450 (E_RNA) where: Base-Base interactions energy: -82.821 where: short stacking energy: -38.755 Base-Backbone interact. energy: -0.143 local terms energy: -55.445634 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -10.102 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -5.931 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: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -91.509757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.509757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.509757 (E_RNA) where: Base-Base interactions energy: -45.027 where: short stacking energy: -37.509 Base-Backbone interact. energy: 0.071 local terms energy: -46.553858 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -8.635 flat angles C4'-P-C4' energy: -9.630 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -83.128480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.128480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.128480 (E_RNA) where: Base-Base interactions energy: -37.836 where: short stacking energy: -26.175 Base-Backbone interact. energy: -0.305 local terms energy: -44.987130 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -10.166 flat angles C4'-P-C4' energy: -12.483 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: 1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -80.974067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.974067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.974067 (E_RNA) where: Base-Base interactions energy: -24.715 where: short stacking energy: -24.715 Base-Backbone interact. energy: -0.123 local terms energy: -56.135552 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: 0.462 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: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -240.309717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.309717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.309717 (E_RNA) where: Base-Base interactions energy: -161.298 where: short stacking energy: -61.059 Base-Backbone interact. energy: -0.791 local terms energy: -78.220076 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -220.116822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.116822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.116822 (E_RNA) where: Base-Base interactions energy: -143.008 where: short stacking energy: -67.769 Base-Backbone interact. energy: -1.054 local terms energy: -76.054869 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -206.758802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.758802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.758802 (E_RNA) where: Base-Base interactions energy: -133.527 where: short stacking energy: -62.954 Base-Backbone interact. energy: -0.504 local terms energy: -72.728058 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -10.859 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -18.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -210.788661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.788661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.788661 (E_RNA) where: Base-Base interactions energy: -139.693 where: short stacking energy: -57.743 Base-Backbone interact. energy: -0.201 local terms energy: -70.894583 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -11.877 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -16.827 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: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -189.208458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.208458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.208458 (E_RNA) where: Base-Base interactions energy: -123.798 where: short stacking energy: -69.522 Base-Backbone interact. energy: -0.097 local terms energy: -65.313434 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -19.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -185.515501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.515501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.515501 (E_RNA) where: Base-Base interactions energy: -118.331 where: short stacking energy: -57.862 Base-Backbone interact. energy: 0.306 local terms energy: -67.490666 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -11.698 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -4.026 tors. eta vs tors. theta energy: -19.326 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: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -97.319973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.319973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.319973 (E_RNA) where: Base-Base interactions energy: -40.157 where: short stacking energy: -34.988 Base-Backbone interact. energy: -0.435 local terms energy: -56.727408 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -100.257334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.257334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.257334 (E_RNA) where: Base-Base interactions energy: -47.254 where: short stacking energy: -30.323 Base-Backbone interact. energy: -0.572 local terms energy: -52.430782 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -6.774 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -83.009322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.009322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.009322 (E_RNA) where: Base-Base interactions energy: -35.564 where: short stacking energy: -31.383 Base-Backbone interact. energy: -0.288 local terms energy: -47.156575 where: bonds (distance) C4'-P energy: -8.902 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -9.559 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: -5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -84.956837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.956837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.956837 (E_RNA) where: Base-Base interactions energy: -29.637 where: short stacking energy: -26.597 Base-Backbone interact. energy: 1.153 local terms energy: -56.473135 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -5.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -239.966380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.966380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.966380 (E_RNA) where: Base-Base interactions energy: -164.469 where: short stacking energy: -64.719 Base-Backbone interact. energy: -0.859 local terms energy: -74.638762 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -16.918 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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -214.629607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.629607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.629607 (E_RNA) where: Base-Base interactions energy: -134.289 where: short stacking energy: -70.015 Base-Backbone interact. energy: -0.001 local terms energy: -80.339734 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -20.327 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: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -217.497277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.497277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.497277 (E_RNA) where: Base-Base interactions energy: -152.356 where: short stacking energy: -66.336 Base-Backbone interact. energy: -0.102 local terms energy: -65.039580 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -16.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -197.174367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.174367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.174367 (E_RNA) where: Base-Base interactions energy: -127.226 where: short stacking energy: -66.753 Base-Backbone interact. energy: 0.100 local terms energy: -70.048141 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -11.650 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: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -191.665995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.665995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.665995 (E_RNA) where: Base-Base interactions energy: -125.263 where: short stacking energy: -58.456 Base-Backbone interact. energy: -0.003 local terms energy: -66.400300 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -12.013 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -15.802 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: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -190.711818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.711818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.711818 (E_RNA) where: Base-Base interactions energy: -120.229 where: short stacking energy: -57.104 Base-Backbone interact. energy: -0.101 local terms energy: -70.381951 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -12.139 flat angles C4'-P-C4' energy: -12.261 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -22.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -101.574293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.574293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.574293 (E_RNA) where: Base-Base interactions energy: -45.132 where: short stacking energy: -40.715 Base-Backbone interact. energy: -0.003 local terms energy: -56.440066 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -3.300 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -92.028409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.028409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.028409 (E_RNA) where: Base-Base interactions energy: -40.933 where: short stacking energy: -31.837 Base-Backbone interact. energy: 0.263 local terms energy: -51.357987 where: bonds (distance) C4'-P energy: -9.303 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: 0.076 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: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -93.808401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.808401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.808401 (E_RNA) where: Base-Base interactions energy: -39.521 where: short stacking energy: -30.085 Base-Backbone interact. energy: -0.087 local terms energy: -54.200432 where: bonds (distance) C4'-P energy: -8.761 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -81.782934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.782934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.782934 (E_RNA) where: Base-Base interactions energy: -27.544 where: short stacking energy: -27.544 Base-Backbone interact. energy: 0.070 local terms energy: -54.308731 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -9.881 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -236.580947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.580947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.580947 (E_RNA) where: Base-Base interactions energy: -161.569 where: short stacking energy: -68.136 Base-Backbone interact. energy: -0.113 local terms energy: -74.898577 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -15.947 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: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -224.479105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.479105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.479105 (E_RNA) where: Base-Base interactions energy: -154.015 where: short stacking energy: -59.027 Base-Backbone interact. energy: -0.418 local terms energy: -70.046064 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -196.983494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.983494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.983494 (E_RNA) where: Base-Base interactions energy: -120.207 where: short stacking energy: -67.012 Base-Backbone interact. energy: -0.016 local terms energy: -76.760799 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -196.263907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.263907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.263907 (E_RNA) where: Base-Base interactions energy: -121.516 where: short stacking energy: -53.041 Base-Backbone interact. energy: -0.026 local terms energy: -74.721856 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -16.778 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: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -182.405296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.405296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.405296 (E_RNA) where: Base-Base interactions energy: -113.501 where: short stacking energy: -51.634 Base-Backbone interact. energy: -0.150 local terms energy: -68.754172 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -174.132141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.132141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.132141 (E_RNA) where: Base-Base interactions energy: -108.715 where: short stacking energy: -59.537 Base-Backbone interact. energy: -0.031 local terms energy: -65.386619 where: bonds (distance) C4'-P energy: -10.380 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -18.771 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: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -119.021573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.021573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.021573 (E_RNA) where: Base-Base interactions energy: -62.552 where: short stacking energy: -41.515 Base-Backbone interact. energy: -0.206 local terms energy: -56.263435 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -5.651 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: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -89.611706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.611706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.611706 (E_RNA) where: Base-Base interactions energy: -32.355 where: short stacking energy: -23.646 Base-Backbone interact. energy: -0.728 local terms energy: -56.528520 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: 3.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -86.344564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.344564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.344564 (E_RNA) where: Base-Base interactions energy: -36.732 where: short stacking energy: -27.115 Base-Backbone interact. energy: -0.618 local terms energy: -48.994423 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -85.080771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.080771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.080771 (E_RNA) where: Base-Base interactions energy: -33.593 where: short stacking energy: -30.875 Base-Backbone interact. energy: -0.015 local terms energy: -51.472021 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -9.794 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -5.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -225.119943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.119943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.119943 (E_RNA) where: Base-Base interactions energy: -157.257 where: short stacking energy: -63.917 Base-Backbone interact. energy: 0.153 local terms energy: -68.016897 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -10.762 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -16.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -239.033660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.033660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.033660 (E_RNA) where: Base-Base interactions energy: -159.663 where: short stacking energy: -63.004 Base-Backbone interact. energy: -0.144 local terms energy: -79.226492 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -18.962 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: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -217.641347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.641347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.641347 (E_RNA) where: Base-Base interactions energy: -139.250 where: short stacking energy: -73.672 Base-Backbone interact. energy: 0.243 local terms energy: -78.634329 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -198.528410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.528410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.528410 (E_RNA) where: Base-Base interactions energy: -126.283 where: short stacking energy: -59.541 Base-Backbone interact. energy: 0.263 local terms energy: -72.508105 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -185.179844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.179844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.179844 (E_RNA) where: Base-Base interactions energy: -116.010 where: short stacking energy: -55.681 Base-Backbone interact. energy: -0.241 local terms energy: -68.928726 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -9.706 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: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -164.851903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.851903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.851903 (E_RNA) where: Base-Base interactions energy: -108.580 where: short stacking energy: -47.022 Base-Backbone interact. energy: -0.177 local terms energy: -56.095394 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -10.712 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -8.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -103.460453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.460453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.460453 (E_RNA) where: Base-Base interactions energy: -48.856 where: short stacking energy: -24.054 Base-Backbone interact. energy: -0.363 local terms energy: -54.241654 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -9.984 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: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -95.947779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.947779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.947779 (E_RNA) where: Base-Base interactions energy: -40.114 where: short stacking energy: -35.694 Base-Backbone interact. energy: -0.119 local terms energy: -55.714823 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -88.333089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.333089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.333089 (E_RNA) where: Base-Base interactions energy: -36.521 where: short stacking energy: -24.636 Base-Backbone interact. energy: -0.288 local terms energy: -51.523892 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: 1.248 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: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -92.432594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.432594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.432594 (E_RNA) where: Base-Base interactions energy: -40.410 where: short stacking energy: -40.410 Base-Backbone interact. energy: 0.041 local terms energy: -52.062809 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -3.590 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -232.883203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.883203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.883203 (E_RNA) where: Base-Base interactions energy: -154.211 where: short stacking energy: -67.344 Base-Backbone interact. energy: -0.024 local terms energy: -78.647694 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -233.710725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.710725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.710725 (E_RNA) where: Base-Base interactions energy: -157.786 where: short stacking energy: -57.826 Base-Backbone interact. energy: -0.602 local terms energy: -75.322522 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -215.901248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.901248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.901248 (E_RNA) where: Base-Base interactions energy: -141.904 where: short stacking energy: -53.825 Base-Backbone interact. energy: -0.694 local terms energy: -73.303397 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -12.393 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: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -200.879957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.879957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.879957 (E_RNA) where: Base-Base interactions energy: -125.596 where: short stacking energy: -60.783 Base-Backbone interact. energy: -0.088 local terms energy: -75.196560 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -187.796379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.796379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.796379 (E_RNA) where: Base-Base interactions energy: -119.900 where: short stacking energy: -63.456 Base-Backbone interact. energy: -0.002 local terms energy: -67.894629 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -17.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -109.426979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.426979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.426979 (E_RNA) where: Base-Base interactions energy: -47.162 where: short stacking energy: -47.162 Base-Backbone interact. energy: -0.101 local terms energy: -62.163455 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -177.260564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.260564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.260564 (E_RNA) where: Base-Base interactions energy: -117.702 where: short stacking energy: -58.359 Base-Backbone interact. energy: -0.464 local terms energy: -59.094348 where: bonds (distance) C4'-P energy: -6.107 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -10.907 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -94.108910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.108910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.108910 (E_RNA) where: Base-Base interactions energy: -35.367 where: short stacking energy: -21.568 Base-Backbone interact. energy: -0.348 local terms energy: -58.393857 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -3.558 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: 459 Temperature: 1.300000 Total energy: -92.588539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.588539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.588539 (E_RNA) where: Base-Base interactions energy: -41.026 where: short stacking energy: -40.867 Base-Backbone interact. energy: 0.747 local terms energy: -52.309002 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -9.857 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -8.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -80.238223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.238223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.238223 (E_RNA) where: Base-Base interactions energy: -25.749 where: short stacking energy: -23.575 Base-Backbone interact. energy: 0.257 local terms energy: -54.746357 where: bonds (distance) C4'-P energy: -10.114 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -4.353 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: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -231.963537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.963537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.963537 (E_RNA) where: Base-Base interactions energy: -160.695 where: short stacking energy: -61.454 Base-Backbone interact. energy: -0.118 local terms energy: -71.151480 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -4.946 tors. eta vs tors. theta energy: -16.783 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: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -229.149658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.149658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.149658 (E_RNA) where: Base-Base interactions energy: -153.839 where: short stacking energy: -71.418 Base-Backbone interact. energy: -0.103 local terms energy: -75.208419 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -206.928114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.928114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.928114 (E_RNA) where: Base-Base interactions energy: -137.939 where: short stacking energy: -59.357 Base-Backbone interact. energy: 0.740 local terms energy: -69.728824 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -191.026869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.026869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.026869 (E_RNA) where: Base-Base interactions energy: -121.120 where: short stacking energy: -58.484 Base-Backbone interact. energy: 0.191 local terms energy: -70.097821 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -15.207 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: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -188.197972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.197972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.197972 (E_RNA) where: Base-Base interactions energy: -128.269 where: short stacking energy: -70.744 Base-Backbone interact. energy: -0.022 local terms energy: -59.906929 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -10.059 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -13.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -94.839822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.839822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.839822 (E_RNA) where: Base-Base interactions energy: -41.292 where: short stacking energy: -34.587 Base-Backbone interact. energy: -0.643 local terms energy: -52.904661 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -171.510332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.510332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.510332 (E_RNA) where: Base-Base interactions energy: -105.991 where: short stacking energy: -51.372 Base-Backbone interact. energy: -0.011 local terms energy: -65.508979 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -12.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -85.352110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.352110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.352110 (E_RNA) where: Base-Base interactions energy: -32.126 where: short stacking energy: -30.051 Base-Backbone interact. energy: -0.024 local terms energy: -53.202138 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -9.464 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -4.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -84.561253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.561253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.561253 (E_RNA) where: Base-Base interactions energy: -33.543 where: short stacking energy: -33.543 Base-Backbone interact. energy: -0.074 local terms energy: -50.944135 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -87.064532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.064532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.064532 (E_RNA) where: Base-Base interactions energy: -33.964 where: short stacking energy: -18.295 Base-Backbone interact. energy: -0.882 local terms energy: -52.218572 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: 2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -237.254132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.254132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.254132 (E_RNA) where: Base-Base interactions energy: -155.049 where: short stacking energy: -69.134 Base-Backbone interact. energy: -0.145 local terms energy: -82.060420 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -227.567752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.567752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.567752 (E_RNA) where: Base-Base interactions energy: -154.796 where: short stacking energy: -61.725 Base-Backbone interact. energy: -0.213 local terms energy: -72.558778 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -210.035978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.035978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.035978 (E_RNA) where: Base-Base interactions energy: -128.561 where: short stacking energy: -65.284 Base-Backbone interact. energy: -0.003 local terms energy: -81.472479 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -187.522068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.522068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.522068 (E_RNA) where: Base-Base interactions energy: -117.184 where: short stacking energy: -52.627 Base-Backbone interact. energy: -0.193 local terms energy: -70.145413 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -10.861 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: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -194.543387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.543387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.543387 (E_RNA) where: Base-Base interactions energy: -122.377 where: short stacking energy: -60.532 Base-Backbone interact. energy: -0.002 local terms energy: -72.164281 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -173.463735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.463735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.463735 (E_RNA) where: Base-Base interactions energy: -112.886 where: short stacking energy: -54.125 Base-Backbone interact. energy: 0.164 local terms energy: -60.742043 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -10.054 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: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -85.441659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.441659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.441659 (E_RNA) where: Base-Base interactions energy: -34.163 where: short stacking energy: -34.163 Base-Backbone interact. energy: 2.438 local terms energy: -53.716207 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -89.621549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.621549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.621549 (E_RNA) where: Base-Base interactions energy: -30.618 where: short stacking energy: -30.618 Base-Backbone interact. energy: 0.503 local terms energy: -59.506833 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -8.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -84.791358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.791358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.791358 (E_RNA) where: Base-Base interactions energy: -36.353 where: short stacking energy: -32.722 Base-Backbone interact. energy: -0.256 local terms energy: -48.181657 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -5.680 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -98.551471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.551471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.551471 (E_RNA) where: Base-Base interactions energy: -47.409 where: short stacking energy: -39.231 Base-Backbone interact. energy: 1.669 local terms energy: -52.812203 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -11.893 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -235.704503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.704503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.704503 (E_RNA) where: Base-Base interactions energy: -158.238 where: short stacking energy: -61.455 Base-Backbone interact. energy: -0.101 local terms energy: -77.365068 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -16.442 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: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -236.116789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.116789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.116789 (E_RNA) where: Base-Base interactions energy: -158.417 where: short stacking energy: -67.640 Base-Backbone interact. energy: 0.410 local terms energy: -78.109734 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -187.876262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.876262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.876262 (E_RNA) where: Base-Base interactions energy: -123.868 where: short stacking energy: -54.663 Base-Backbone interact. energy: -0.021 local terms energy: -63.986466 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -11.922 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: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -190.198831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.198831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.198831 (E_RNA) where: Base-Base interactions energy: -124.948 where: short stacking energy: -55.265 Base-Backbone interact. energy: 2.306 local terms energy: -67.557395 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -15.515 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: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -184.556988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.556988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.556988 (E_RNA) where: Base-Base interactions energy: -120.311 where: short stacking energy: -51.064 Base-Backbone interact. energy: -0.206 local terms energy: -64.039893 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -3.502 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -183.269840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.269840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.269840 (E_RNA) where: Base-Base interactions energy: -104.478 where: short stacking energy: -51.181 Base-Backbone interact. energy: -0.357 local terms energy: -78.434922 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -18.052 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: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -103.830398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.830398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.830398 (E_RNA) where: Base-Base interactions energy: -44.372 where: short stacking energy: -35.203 Base-Backbone interact. energy: -0.067 local terms energy: -59.390873 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -10.259 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -4.417 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: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -87.108467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.108467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.108467 (E_RNA) where: Base-Base interactions energy: -44.321 where: short stacking energy: -38.121 Base-Backbone interact. energy: -0.012 local terms energy: -42.775785 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -11.177 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -78.896497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.896497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.896497 (E_RNA) where: Base-Base interactions energy: -23.168 where: short stacking energy: -19.394 Base-Backbone interact. energy: -0.288 local terms energy: -55.440314 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -10.358 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -75.846127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.846127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.846127 (E_RNA) where: Base-Base interactions energy: -27.461 where: short stacking energy: -21.507 Base-Backbone interact. energy: -0.434 local terms energy: -47.950874 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -10.155 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: 0.379 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: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -234.697677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.697677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.697677 (E_RNA) where: Base-Base interactions energy: -156.869 where: short stacking energy: -61.827 Base-Backbone interact. energy: 0.490 local terms energy: -78.319052 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -17.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -233.224007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.224007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.224007 (E_RNA) where: Base-Base interactions energy: -161.095 where: short stacking energy: -65.226 Base-Backbone interact. energy: -0.172 local terms energy: -71.956907 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -193.163319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.163319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.163319 (E_RNA) where: Base-Base interactions energy: -126.494 where: short stacking energy: -52.230 Base-Backbone interact. energy: -0.311 local terms energy: -66.357766 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -15.646 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: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -213.640212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.640212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.640212 (E_RNA) where: Base-Base interactions energy: -133.840 where: short stacking energy: -65.049 Base-Backbone interact. energy: -0.104 local terms energy: -79.696176 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -187.963278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.963278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.963278 (E_RNA) where: Base-Base interactions energy: -119.369 where: short stacking energy: -69.892 Base-Backbone interact. energy: -0.013 local terms energy: -68.581299 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -3.605 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -190.480297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.480297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.480297 (E_RNA) where: Base-Base interactions energy: -119.344 where: short stacking energy: -57.829 Base-Backbone interact. energy: -0.080 local terms energy: -71.056079 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -19.852 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: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -105.491390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.491390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.491390 (E_RNA) where: Base-Base interactions energy: -51.699 where: short stacking energy: -43.087 Base-Backbone interact. energy: -0.105 local terms energy: -53.687413 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -7.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -100.691184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.691184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.691184 (E_RNA) where: Base-Base interactions energy: -50.097 where: short stacking energy: -33.266 Base-Backbone interact. energy: -0.166 local terms energy: -50.428036 where: bonds (distance) C4'-P energy: -8.459 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -78.098053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.098053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.098053 (E_RNA) where: Base-Base interactions energy: -29.121 where: short stacking energy: -29.221 Base-Backbone interact. energy: -0.125 local terms energy: -48.851660 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: 1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -80.763030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.763030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.763030 (E_RNA) where: Base-Base interactions energy: -32.520 where: short stacking energy: -32.520 Base-Backbone interact. energy: -0.154 local terms energy: -48.089268 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -11.335 flat angles C4'-P-C4' energy: -7.558 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -236.786655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.786655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.786655 (E_RNA) where: Base-Base interactions energy: -160.872 where: short stacking energy: -66.104 Base-Backbone interact. energy: -0.039 local terms energy: -75.875524 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -225.918743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.918743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.918743 (E_RNA) where: Base-Base interactions energy: -150.192 where: short stacking energy: -65.433 Base-Backbone interact. energy: -0.167 local terms energy: -75.559825 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -223.463182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.463182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.463182 (E_RNA) where: Base-Base interactions energy: -154.756 where: short stacking energy: -59.915 Base-Backbone interact. energy: -1.063 local terms energy: -67.644719 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -15.445 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: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -199.665336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.665336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.665336 (E_RNA) where: Base-Base interactions energy: -130.680 where: short stacking energy: -61.549 Base-Backbone interact. energy: -0.205 local terms energy: -68.779971 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -181.168723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.168723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.168723 (E_RNA) where: Base-Base interactions energy: -109.383 where: short stacking energy: -50.224 Base-Backbone interact. energy: -0.018 local terms energy: -71.768371 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -171.691852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.691852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.691852 (E_RNA) where: Base-Base interactions energy: -100.289 where: short stacking energy: -54.460 Base-Backbone interact. energy: -0.154 local terms energy: -71.249390 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -100.451231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.451231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.451231 (E_RNA) where: Base-Base interactions energy: -48.045 where: short stacking energy: -35.494 Base-Backbone interact. energy: -0.335 local terms energy: -52.070889 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -6.996 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -90.816042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.816042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.816042 (E_RNA) where: Base-Base interactions energy: -39.801 where: short stacking energy: -25.504 Base-Backbone interact. energy: 1.120 local terms energy: -52.135429 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -11.360 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -75.319953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.319953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.319953 (E_RNA) where: Base-Base interactions energy: -23.757 where: short stacking energy: -20.221 Base-Backbone interact. energy: -0.271 local terms energy: -51.291409 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -10.899 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -11.478 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: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -74.513229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.513229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.513229 (E_RNA) where: Base-Base interactions energy: -25.352 where: short stacking energy: -25.352 Base-Backbone interact. energy: -0.303 local terms energy: -48.858705 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -9.165 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: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -240.394298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.394298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.394298 (E_RNA) where: Base-Base interactions energy: -160.513 where: short stacking energy: -64.586 Base-Backbone interact. energy: -0.099 local terms energy: -79.782316 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -236.570452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.570452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.570452 (E_RNA) where: Base-Base interactions energy: -158.766 where: short stacking energy: -61.636 Base-Backbone interact. energy: -0.118 local terms energy: -77.687144 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -15.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -229.556220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.556220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.556220 (E_RNA) where: Base-Base interactions energy: -156.658 where: short stacking energy: -64.531 Base-Backbone interact. energy: -0.879 local terms energy: -72.019118 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -17.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -182.901717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.901717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.901717 (E_RNA) where: Base-Base interactions energy: -126.727 where: short stacking energy: -50.811 Base-Backbone interact. energy: -0.092 local terms energy: -56.082997 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -10.102 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: -16.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -180.607116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.607116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.607116 (E_RNA) where: Base-Base interactions energy: -115.619 where: short stacking energy: -53.477 Base-Backbone interact. energy: -0.435 local terms energy: -64.553197 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -4.129 tors. eta vs tors. theta energy: -13.696 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: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -113.804575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.804575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.804575 (E_RNA) where: Base-Base interactions energy: -54.009 where: short stacking energy: -35.772 Base-Backbone interact. energy: 0.966 local terms energy: -60.762106 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -4.321 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: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -163.035398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.035398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.035398 (E_RNA) where: Base-Base interactions energy: -101.896 where: short stacking energy: -45.839 Base-Backbone interact. energy: 0.561 local terms energy: -61.700006 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -104.412565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.412565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.412565 (E_RNA) where: Base-Base interactions energy: -56.629 where: short stacking energy: -39.727 Base-Backbone interact. energy: -0.333 local terms energy: -47.450705 where: bonds (distance) C4'-P energy: -10.565 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -75.990155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.990155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.990155 (E_RNA) where: Base-Base interactions energy: -23.358 where: short stacking energy: -20.626 Base-Backbone interact. energy: -1.016 local terms energy: -51.615871 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: 1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -83.383243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.383243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.383243 (E_RNA) where: Base-Base interactions energy: -28.124 where: short stacking energy: -24.904 Base-Backbone interact. energy: -0.276 local terms energy: -54.983510 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -12.770 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -0.337 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: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -236.092664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.092664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.092664 (E_RNA) where: Base-Base interactions energy: -163.226 where: short stacking energy: -65.546 Base-Backbone interact. energy: -0.344 local terms energy: -72.523104 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -237.532772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.532772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.532772 (E_RNA) where: Base-Base interactions energy: -160.958 where: short stacking energy: -56.538 Base-Backbone interact. energy: -0.180 local terms energy: -76.394802 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -11.647 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -231.713405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.713405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.713405 (E_RNA) where: Base-Base interactions energy: -152.717 where: short stacking energy: -60.492 Base-Backbone interact. energy: -0.099 local terms energy: -78.897580 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -15.570 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: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -186.418005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.418005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.418005 (E_RNA) where: Base-Base interactions energy: -114.538 where: short stacking energy: -53.785 Base-Backbone interact. energy: -0.035 local terms energy: -71.844410 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -17.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -179.820304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.820304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.820304 (E_RNA) where: Base-Base interactions energy: -108.251 where: short stacking energy: -53.504 Base-Backbone interact. energy: -0.027 local terms energy: -71.542423 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -14.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -105.200812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.200812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.200812 (E_RNA) where: Base-Base interactions energy: -49.370 where: short stacking energy: -49.370 Base-Backbone interact. energy: -0.588 local terms energy: -55.242892 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -4.250 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: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -175.192623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.192623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.192623 (E_RNA) where: Base-Base interactions energy: -102.907 where: short stacking energy: -55.329 Base-Backbone interact. energy: -0.265 local terms energy: -72.020528 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -92.438948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.438948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.438948 (E_RNA) where: Base-Base interactions energy: -33.863 where: short stacking energy: -31.229 Base-Backbone interact. energy: -0.190 local terms energy: -58.386134 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -82.352155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.352155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.352155 (E_RNA) where: Base-Base interactions energy: -26.204 where: short stacking energy: -24.267 Base-Backbone interact. energy: -0.175 local terms energy: -55.973248 where: bonds (distance) C4'-P energy: -10.035 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -75.916811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.916811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.916811 (E_RNA) where: Base-Base interactions energy: -27.732 where: short stacking energy: -22.509 Base-Backbone interact. energy: -0.409 local terms energy: -47.776045 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -245.916981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.916981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.916981 (E_RNA) where: Base-Base interactions energy: -169.770 where: short stacking energy: -67.242 Base-Backbone interact. energy: -0.167 local terms energy: -75.979552 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -20.188 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: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -224.719524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.719524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.719524 (E_RNA) where: Base-Base interactions energy: -145.014 where: short stacking energy: -61.889 Base-Backbone interact. energy: -0.122 local terms energy: -79.583994 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -240.007371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.007371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.007371 (E_RNA) where: Base-Base interactions energy: -164.472 where: short stacking energy: -67.610 Base-Backbone interact. energy: -0.111 local terms energy: -75.425137 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -15.743 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: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -188.381597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.381597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.381597 (E_RNA) where: Base-Base interactions energy: -119.059 where: short stacking energy: -60.650 Base-Backbone interact. energy: -0.001 local terms energy: -69.320993 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -10.676 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -14.932 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: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -191.352827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.352827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.352827 (E_RNA) where: Base-Base interactions energy: -115.120 where: short stacking energy: -62.131 Base-Backbone interact. energy: -0.086 local terms energy: -76.146625 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -18.109 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: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -156.388992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.388992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.388992 (E_RNA) where: Base-Base interactions energy: -99.539 where: short stacking energy: -48.096 Base-Backbone interact. energy: -0.018 local terms energy: -56.832204 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -9.046 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -11.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -103.095513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.095513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.095513 (E_RNA) where: Base-Base interactions energy: -52.679 where: short stacking energy: -40.475 Base-Backbone interact. energy: 0.664 local terms energy: -51.080429 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -10.247 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -7.700 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: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -102.486401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.486401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.486401 (E_RNA) where: Base-Base interactions energy: -48.512 where: short stacking energy: -27.292 Base-Backbone interact. energy: 0.906 local terms energy: -54.880277 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -10.361 flat angles P-C4'-P energy: -10.484 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: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -83.543420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.543420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.543420 (E_RNA) where: Base-Base interactions energy: -34.800 where: short stacking energy: -29.283 Base-Backbone interact. energy: -0.954 local terms energy: -47.788771 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -11.972 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -3.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -82.988388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.988388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.988388 (E_RNA) where: Base-Base interactions energy: -32.223 where: short stacking energy: -32.223 Base-Backbone interact. energy: -0.006 local terms energy: -50.759595 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -8.213 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: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -239.744255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.744255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.744255 (E_RNA) where: Base-Base interactions energy: -167.058 where: short stacking energy: -65.394 Base-Backbone interact. energy: -0.061 local terms energy: -72.624537 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -17.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -230.628605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.628605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.628605 (E_RNA) where: Base-Base interactions energy: -152.700 where: short stacking energy: -61.071 Base-Backbone interact. energy: 0.398 local terms energy: -78.326993 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -13.155 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: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -197.657475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.657475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.657475 (E_RNA) where: Base-Base interactions energy: -129.404 where: short stacking energy: -57.303 Base-Backbone interact. energy: -1.091 local terms energy: -67.162682 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -11.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -216.202152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.202152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.202152 (E_RNA) where: Base-Base interactions energy: -143.998 where: short stacking energy: -66.019 Base-Backbone interact. energy: -0.105 local terms energy: -72.098883 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -160.861885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.861885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.861885 (E_RNA) where: Base-Base interactions energy: -98.243 where: short stacking energy: -49.490 Base-Backbone interact. energy: -0.267 local terms energy: -62.351524 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -189.069823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.069823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.069823 (E_RNA) where: Base-Base interactions energy: -119.697 where: short stacking energy: -57.996 Base-Backbone interact. energy: -0.013 local terms energy: -69.359687 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -16.578 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: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -166.003005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.003005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.003005 (E_RNA) where: Base-Base interactions energy: -99.024 where: short stacking energy: -54.665 Base-Backbone interact. energy: -0.125 local terms energy: -66.854728 where: bonds (distance) C4'-P energy: -9.950 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -104.812729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.812729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.812729 (E_RNA) where: Base-Base interactions energy: -47.657 where: short stacking energy: -36.127 Base-Backbone interact. energy: -0.134 local terms energy: -57.021668 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -3.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -83.057285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.057285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.057285 (E_RNA) where: Base-Base interactions energy: -38.256 where: short stacking energy: -35.102 Base-Backbone interact. energy: -0.083 local terms energy: -44.718402 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -1.454 tors. eta vs tors. theta energy: -3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -83.099639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.099639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.099639 (E_RNA) where: Base-Base interactions energy: -38.226 where: short stacking energy: -23.100 Base-Backbone interact. energy: -0.061 local terms energy: -44.813024 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -10.671 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: -0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -243.387949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.387949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.387949 (E_RNA) where: Base-Base interactions energy: -173.347 where: short stacking energy: -65.594 Base-Backbone interact. energy: -0.125 local terms energy: -69.916321 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -235.878423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.878423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.878423 (E_RNA) where: Base-Base interactions energy: -161.692 where: short stacking energy: -68.023 Base-Backbone interact. energy: -0.084 local terms energy: -74.101936 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -202.075953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.075953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.075953 (E_RNA) where: Base-Base interactions energy: -132.446 where: short stacking energy: -54.727 Base-Backbone interact. energy: -2.267 local terms energy: -67.362329 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -223.809051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.809051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.809051 (E_RNA) where: Base-Base interactions energy: -144.088 where: short stacking energy: -60.330 Base-Backbone interact. energy: 0.210 local terms energy: -79.931146 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -19.314 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: 469 Temperature: 1.100000 Total energy: -174.113455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.113455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.113455 (E_RNA) where: Base-Base interactions energy: -103.687 where: short stacking energy: -56.744 Base-Backbone interact. energy: -0.292 local terms energy: -70.135166 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -185.295172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.295172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.295172 (E_RNA) where: Base-Base interactions energy: -112.097 where: short stacking energy: -54.116 Base-Backbone interact. energy: -0.851 local terms energy: -72.348061 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -17.663 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: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -146.325614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.325614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.325614 (E_RNA) where: Base-Base interactions energy: -83.175 where: short stacking energy: -40.900 Base-Backbone interact. energy: -0.105 local terms energy: -63.045673 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -98.257598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.257598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.257598 (E_RNA) where: Base-Base interactions energy: -36.883 where: short stacking energy: -31.956 Base-Backbone interact. energy: -0.442 local terms energy: -60.932640 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -8.703 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -92.901878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.901878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.901878 (E_RNA) where: Base-Base interactions energy: -42.180 where: short stacking energy: -40.717 Base-Backbone interact. energy: -0.147 local terms energy: -50.575496 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -8.651 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -79.476255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.476255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.476255 (E_RNA) where: Base-Base interactions energy: -32.509 where: short stacking energy: -31.924 Base-Backbone interact. energy: -0.104 local terms energy: -46.862730 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -3.857 tors. eta vs tors. theta energy: -4.243 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: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -241.708552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.708552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.708552 (E_RNA) where: Base-Base interactions energy: -167.741 where: short stacking energy: -61.320 Base-Backbone interact. energy: -0.733 local terms energy: -73.234569 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -235.077107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.077107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.077107 (E_RNA) where: Base-Base interactions energy: -161.758 where: short stacking energy: -61.469 Base-Backbone interact. energy: 0.201 local terms energy: -73.519731 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -13.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -228.256000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.256000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.256000 (E_RNA) where: Base-Base interactions energy: -155.132 where: short stacking energy: -68.123 Base-Backbone interact. energy: -0.035 local terms energy: -73.088266 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -190.162281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.162281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.162281 (E_RNA) where: Base-Base interactions energy: -121.502 where: short stacking energy: -54.122 Base-Backbone interact. energy: -2.021 local terms energy: -66.639365 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -167.167456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.167456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.167456 (E_RNA) where: Base-Base interactions energy: -95.185 where: short stacking energy: -52.394 Base-Backbone interact. energy: -0.063 local terms energy: -71.920061 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -175.539730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.539730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.539730 (E_RNA) where: Base-Base interactions energy: -120.330 where: short stacking energy: -47.738 Base-Backbone interact. energy: -0.842 local terms energy: -54.367609 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -11.845 flat angles P-C4'-P energy: -5.028 tors. eta vs tors. theta energy: -10.542 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: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -91.920218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.920218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.920218 (E_RNA) where: Base-Base interactions energy: -48.354 where: short stacking energy: -34.328 Base-Backbone interact. energy: -0.549 local terms energy: -43.017140 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -12.174 flat angles C4'-P-C4' energy: -8.008 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: 2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -96.409776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.409776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.409776 (E_RNA) where: Base-Base interactions energy: -39.382 where: short stacking energy: -39.382 Base-Backbone interact. energy: -0.121 local terms energy: -56.907077 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -83.852112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.852112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.852112 (E_RNA) where: Base-Base interactions energy: -33.405 where: short stacking energy: -23.139 Base-Backbone interact. energy: 0.775 local terms energy: -51.221898 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: 2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -78.586131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.586131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.586131 (E_RNA) where: Base-Base interactions energy: -25.748 where: short stacking energy: -14.957 Base-Backbone interact. energy: -0.311 local terms energy: -52.527085 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -4.826 tors. eta vs tors. theta energy: -1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -226.665825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.665825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.665825 (E_RNA) where: Base-Base interactions energy: -168.636 where: short stacking energy: -67.783 Base-Backbone interact. energy: 1.076 local terms energy: -59.105911 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -11.552 flat angles C4'-P-C4' energy: -8.515 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -14.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -240.879115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.879115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.879115 (E_RNA) where: Base-Base interactions energy: -163.175 where: short stacking energy: -59.858 Base-Backbone interact. energy: -0.801 local terms energy: -76.903079 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -230.137669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.137669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.137669 (E_RNA) where: Base-Base interactions energy: -154.466 where: short stacking energy: -59.954 Base-Backbone interact. energy: -1.086 local terms energy: -74.585478 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -18.414 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: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -184.707866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.707866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.707866 (E_RNA) where: Base-Base interactions energy: -112.577 where: short stacking energy: -51.822 Base-Backbone interact. energy: -0.036 local terms energy: -72.094893 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -17.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -190.138427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.138427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.138427 (E_RNA) where: Base-Base interactions energy: -121.437 where: short stacking energy: -54.250 Base-Backbone interact. energy: -0.101 local terms energy: -68.600662 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -19.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -179.457641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.457641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.457641 (E_RNA) where: Base-Base interactions energy: -109.881 where: short stacking energy: -55.701 Base-Backbone interact. energy: -0.279 local terms energy: -69.297430 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -12.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -96.620402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.620402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.620402 (E_RNA) where: Base-Base interactions energy: -33.073 where: short stacking energy: -20.519 Base-Backbone interact. energy: -0.176 local terms energy: -63.371970 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -0.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -86.851189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.851189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.851189 (E_RNA) where: Base-Base interactions energy: -31.162 where: short stacking energy: -31.162 Base-Backbone interact. energy: -0.210 local terms energy: -55.479188 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -8.896 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -3.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -92.819991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.819991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.819991 (E_RNA) where: Base-Base interactions energy: -34.690 where: short stacking energy: -28.756 Base-Backbone interact. energy: -0.438 local terms energy: -57.691936 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -75.814535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.814535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.814535 (E_RNA) where: Base-Base interactions energy: -26.097 where: short stacking energy: -25.201 Base-Backbone interact. energy: -0.218 local terms energy: -49.499753 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -10.088 flat angles P-C4'-P energy: -5.799 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: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -237.191014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.191014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.191014 (E_RNA) where: Base-Base interactions energy: -158.859 where: short stacking energy: -62.250 Base-Backbone interact. energy: -0.229 local terms energy: -78.102997 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -17.821 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: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -234.437006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.437006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.437006 (E_RNA) where: Base-Base interactions energy: -157.994 where: short stacking energy: -66.763 Base-Backbone interact. energy: 1.132 local terms energy: -77.575475 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -227.028593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.028593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.028593 (E_RNA) where: Base-Base interactions energy: -156.163 where: short stacking energy: -58.715 Base-Backbone interact. energy: -0.163 local terms energy: -70.701878 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -16.500 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: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -176.989219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.989219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.989219 (E_RNA) where: Base-Base interactions energy: -101.817 where: short stacking energy: -60.383 Base-Backbone interact. energy: -0.718 local terms energy: -74.454561 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -189.760274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.760274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.760274 (E_RNA) where: Base-Base interactions energy: -117.501 where: short stacking energy: -61.206 Base-Backbone interact. energy: 0.098 local terms energy: -72.357306 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -17.684 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: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -171.733771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.733771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.733771 (E_RNA) where: Base-Base interactions energy: -110.149 where: short stacking energy: -53.272 Base-Backbone interact. energy: -0.036 local terms energy: -61.548061 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -10.984 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -10.318 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: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -99.342171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.342171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.342171 (E_RNA) where: Base-Base interactions energy: -42.248 where: short stacking energy: -42.248 Base-Backbone interact. energy: -1.048 local terms energy: -56.046557 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -99.961807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.961807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.961807 (E_RNA) where: Base-Base interactions energy: -38.018 where: short stacking energy: -37.002 Base-Backbone interact. energy: -0.372 local terms energy: -61.572535 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -103.071275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.071275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.071275 (E_RNA) where: Base-Base interactions energy: -40.219 where: short stacking energy: -34.786 Base-Backbone interact. energy: -0.101 local terms energy: -62.751988 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -8.050 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: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -79.458028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.458028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.458028 (E_RNA) where: Base-Base interactions energy: -20.933 where: short stacking energy: -19.920 Base-Backbone interact. energy: 0.416 local terms energy: -58.941370 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -235.089013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.089013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.089013 (E_RNA) where: Base-Base interactions energy: -156.033 where: short stacking energy: -58.038 Base-Backbone interact. energy: -0.127 local terms energy: -78.928522 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -241.942406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.942406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.942406 (E_RNA) where: Base-Base interactions energy: -171.287 where: short stacking energy: -70.561 Base-Backbone interact. energy: -0.076 local terms energy: -70.579527 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -17.760 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: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -224.801782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.801782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.801782 (E_RNA) where: Base-Base interactions energy: -150.332 where: short stacking energy: -58.278 Base-Backbone interact. energy: -0.364 local terms energy: -74.106156 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -14.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -194.601030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.601030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.601030 (E_RNA) where: Base-Base interactions energy: -123.143 where: short stacking energy: -54.653 Base-Backbone interact. energy: -0.169 local terms energy: -71.289227 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -8.328 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: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -158.083686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.083686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.083686 (E_RNA) where: Base-Base interactions energy: -98.349 where: short stacking energy: -48.757 Base-Backbone interact. energy: 0.203 local terms energy: -59.937969 where: bonds (distance) C4'-P energy: -10.610 bonds (distance) P-C4' energy: -11.558 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -13.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -152.508818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.508818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.508818 (E_RNA) where: Base-Base interactions energy: -91.273 where: short stacking energy: -48.554 Base-Backbone interact. energy: -0.115 local terms energy: -61.120696 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -97.340080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.340080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.340080 (E_RNA) where: Base-Base interactions energy: -37.530 where: short stacking energy: -37.530 Base-Backbone interact. energy: -0.145 local terms energy: -59.665678 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -88.545312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.545312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.545312 (E_RNA) where: Base-Base interactions energy: -50.558 where: short stacking energy: -42.390 Base-Backbone interact. energy: -0.174 local terms energy: -37.813650 where: bonds (distance) C4'-P energy: -10.084 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -9.799 flat angles P-C4'-P energy: -5.248 tors. eta vs tors. theta energy: -1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -94.339679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.339679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.339679 (E_RNA) where: Base-Base interactions energy: -42.767 where: short stacking energy: -31.144 Base-Backbone interact. energy: -0.029 local terms energy: -51.544133 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: 0.153 tors. eta vs tors. theta energy: -6.499 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: 473 Temperature: 1.350000 Total energy: -79.592208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.592208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.592208 (E_RNA) where: Base-Base interactions energy: -30.710 where: short stacking energy: -28.729 Base-Backbone interact. energy: -0.165 local terms energy: -48.717626 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -8.546 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -6.922 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: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -240.006242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.006242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.006242 (E_RNA) where: Base-Base interactions energy: -165.543 where: short stacking energy: -62.080 Base-Backbone interact. energy: -0.098 local terms energy: -74.365135 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -19.316 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: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -232.080852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.080852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.080852 (E_RNA) where: Base-Base interactions energy: -155.419 where: short stacking energy: -66.760 Base-Backbone interact. energy: -0.181 local terms energy: -76.481148 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -221.067695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.067695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.067695 (E_RNA) where: Base-Base interactions energy: -148.747 where: short stacking energy: -67.785 Base-Backbone interact. energy: -0.632 local terms energy: -71.688149 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -194.923254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.923254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.923254 (E_RNA) where: Base-Base interactions energy: -129.422 where: short stacking energy: -52.778 Base-Backbone interact. energy: -0.094 local terms energy: -65.407796 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -179.274063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.274063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.274063 (E_RNA) where: Base-Base interactions energy: -120.551 where: short stacking energy: -55.932 Base-Backbone interact. energy: 0.753 local terms energy: -59.476280 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -10.717 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -11.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -175.620185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.620185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.620185 (E_RNA) where: Base-Base interactions energy: -106.951 where: short stacking energy: -52.428 Base-Backbone interact. energy: -0.154 local terms energy: -68.515291 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -11.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -97.073209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.073209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.073209 (E_RNA) where: Base-Base interactions energy: -41.647 where: short stacking energy: -31.536 Base-Backbone interact. energy: -0.007 local terms energy: -55.418555 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -9.655 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: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -94.287437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.287437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.287437 (E_RNA) where: Base-Base interactions energy: -42.486 where: short stacking energy: -33.808 Base-Backbone interact. energy: 0.214 local terms energy: -52.015734 where: bonds (distance) C4'-P energy: -10.889 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -99.606834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.606834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.606834 (E_RNA) where: Base-Base interactions energy: -43.763 where: short stacking energy: -30.669 Base-Backbone interact. energy: -0.031 local terms energy: -55.812882 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -6.865 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: 474 Temperature: 1.350000 Total energy: -84.215255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.215255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.215255 (E_RNA) where: Base-Base interactions energy: -37.401 where: short stacking energy: -27.020 Base-Backbone interact. energy: -0.102 local terms energy: -46.712486 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -10.118 flat angles C4'-P-C4' energy: -9.979 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -237.794888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.794888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.794888 (E_RNA) where: Base-Base interactions energy: -162.927 where: short stacking energy: -67.399 Base-Backbone interact. energy: 0.867 local terms energy: -75.734787 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -235.396098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.396098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.396098 (E_RNA) where: Base-Base interactions energy: -156.843 where: short stacking energy: -59.816 Base-Backbone interact. energy: -0.107 local terms energy: -78.445971 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -224.021721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.021721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.021721 (E_RNA) where: Base-Base interactions energy: -159.794 where: short stacking energy: -52.301 Base-Backbone interact. energy: -0.271 local terms energy: -63.956499 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -12.227 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: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -196.687019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.687019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.687019 (E_RNA) where: Base-Base interactions energy: -124.986 where: short stacking energy: -66.333 Base-Backbone interact. energy: -0.081 local terms energy: -71.619684 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -5.428 tors. eta vs tors. theta energy: -20.294 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: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -188.455059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.455059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.455059 (E_RNA) where: Base-Base interactions energy: -111.960 where: short stacking energy: -61.833 Base-Backbone interact. energy: -0.010 local terms energy: -76.484751 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -174.455797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.455797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.455797 (E_RNA) where: Base-Base interactions energy: -105.229 where: short stacking energy: -55.063 Base-Backbone interact. energy: -0.148 local terms energy: -69.078985 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -5.162 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -96.747083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.747083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.747083 (E_RNA) where: Base-Base interactions energy: -36.735 where: short stacking energy: -32.852 Base-Backbone interact. energy: -1.573 local terms energy: -58.438432 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -92.643087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.643087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.643087 (E_RNA) where: Base-Base interactions energy: -40.819 where: short stacking energy: -32.325 Base-Backbone interact. energy: 0.427 local terms energy: -52.251099 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -83.296077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.296077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.296077 (E_RNA) where: Base-Base interactions energy: -43.013 where: short stacking energy: -31.234 Base-Backbone interact. energy: 0.173 local terms energy: -40.455783 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -11.119 flat angles P-C4'-P energy: -3.777 tors. eta vs tors. theta energy: 0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -77.874029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.874029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.874029 (E_RNA) where: Base-Base interactions energy: -34.143 where: short stacking energy: -18.851 Base-Backbone interact. energy: 0.997 local terms energy: -44.727454 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: 4.343 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: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -247.308502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.308502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.308502 (E_RNA) where: Base-Base interactions energy: -170.830 where: short stacking energy: -70.127 Base-Backbone interact. energy: 0.393 local terms energy: -76.871028 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -12.974 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -18.589 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: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -239.918429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.918429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.918429 (E_RNA) where: Base-Base interactions energy: -164.882 where: short stacking energy: -66.679 Base-Backbone interact. energy: -0.962 local terms energy: -74.074728 where: bonds (distance) C4'-P energy: -10.445 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -226.194898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.194898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.194898 (E_RNA) where: Base-Base interactions energy: -153.868 where: short stacking energy: -57.994 Base-Backbone interact. energy: -0.640 local terms energy: -71.686471 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -11.368 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: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -197.129697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.129697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.129697 (E_RNA) where: Base-Base interactions energy: -128.391 where: short stacking energy: -57.673 Base-Backbone interact. energy: -0.133 local terms energy: -68.605102 where: bonds (distance) C4'-P energy: -9.379 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -20.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -170.472588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.472588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.472588 (E_RNA) where: Base-Base interactions energy: -101.233 where: short stacking energy: -48.439 Base-Backbone interact. energy: -0.011 local terms energy: -69.228246 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -182.453458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.453458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.453458 (E_RNA) where: Base-Base interactions energy: -114.282 where: short stacking energy: -56.135 Base-Backbone interact. energy: -0.039 local terms energy: -68.132102 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -11.877 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -17.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -98.631331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.631331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.631331 (E_RNA) where: Base-Base interactions energy: -52.068 where: short stacking energy: -43.739 Base-Backbone interact. energy: 1.188 local terms energy: -47.751385 where: bonds (distance) C4'-P energy: -4.857 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -8.676 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -8.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -108.399521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.399521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.399521 (E_RNA) where: Base-Base interactions energy: -48.614 where: short stacking energy: -28.118 Base-Backbone interact. energy: -0.208 local terms energy: -59.577513 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -7.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -81.343733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.343733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.343733 (E_RNA) where: Base-Base interactions energy: -28.736 where: short stacking energy: -27.248 Base-Backbone interact. energy: -1.470 local terms energy: -51.137222 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -10.810 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -6.335 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: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -87.808593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.808593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.808593 (E_RNA) where: Base-Base interactions energy: -34.727 where: short stacking energy: -22.915 Base-Backbone interact. energy: -0.054 local terms energy: -53.027625 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -3.348 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -238.590379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.590379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.590379 (E_RNA) where: Base-Base interactions energy: -166.125 where: short stacking energy: -63.743 Base-Backbone interact. energy: -0.136 local terms energy: -72.328777 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -5.802 tors. eta vs tors. theta energy: -17.931 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: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -228.364567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.364567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.364567 (E_RNA) where: Base-Base interactions energy: -160.150 where: short stacking energy: -65.134 Base-Backbone interact. energy: -0.276 local terms energy: -67.938035 where: bonds (distance) C4'-P energy: -9.063 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -7.741 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: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -233.901085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.901085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.901085 (E_RNA) where: Base-Base interactions energy: -161.631 where: short stacking energy: -64.204 Base-Backbone interact. energy: -0.072 local terms energy: -72.197986 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -181.018005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.018005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.018005 (E_RNA) where: Base-Base interactions energy: -120.376 where: short stacking energy: -54.669 Base-Backbone interact. energy: -0.092 local terms energy: -60.550823 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -15.443 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: 477 Temperature: 1.100000 Total energy: -192.777742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.777742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.777742 (E_RNA) where: Base-Base interactions energy: -121.583 where: short stacking energy: -58.411 Base-Backbone interact. energy: -0.145 local terms energy: -71.050465 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -15.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -192.440984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.440984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.440984 (E_RNA) where: Base-Base interactions energy: -121.658 where: short stacking energy: -62.014 Base-Backbone interact. energy: -0.004 local terms energy: -70.778956 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -103.494881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.494881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.494881 (E_RNA) where: Base-Base interactions energy: -41.251 where: short stacking energy: -41.251 Base-Backbone interact. energy: -0.022 local terms energy: -62.221974 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -110.303478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.303478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.303478 (E_RNA) where: Base-Base interactions energy: -60.864 where: short stacking energy: -38.326 Base-Backbone interact. energy: -0.044 local terms energy: -49.394638 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -1.923 tors. eta vs tors. theta energy: -6.364 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: 477 Temperature: 1.300000 Total energy: -97.135996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.135996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.135996 (E_RNA) where: Base-Base interactions energy: -44.686 where: short stacking energy: -34.095 Base-Backbone interact. energy: -0.016 local terms energy: -52.433686 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -10.678 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -98.318739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.318739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.318739 (E_RNA) where: Base-Base interactions energy: -48.165 where: short stacking energy: -29.289 Base-Backbone interact. energy: 1.629 local terms energy: -51.782266 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -216.825296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.825296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.825296 (E_RNA) where: Base-Base interactions energy: -148.756 where: short stacking energy: -55.258 Base-Backbone interact. energy: -0.402 local terms energy: -67.666854 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -10.305 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -14.182 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: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -228.223778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.223778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.223778 (E_RNA) where: Base-Base interactions energy: -152.504 where: short stacking energy: -60.356 Base-Backbone interact. energy: 0.293 local terms energy: -76.013459 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -226.838146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.838146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.838146 (E_RNA) where: Base-Base interactions energy: -155.705 where: short stacking energy: -55.998 Base-Backbone interact. energy: -0.704 local terms energy: -70.429721 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -16.641 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: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -181.223386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.223386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.223386 (E_RNA) where: Base-Base interactions energy: -117.875 where: short stacking energy: -51.264 Base-Backbone interact. energy: -0.111 local terms energy: -63.236751 where: bonds (distance) C4'-P energy: -10.380 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -188.203051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.203051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.203051 (E_RNA) where: Base-Base interactions energy: -121.617 where: short stacking energy: -51.119 Base-Backbone interact. energy: -0.567 local terms energy: -66.018574 where: bonds (distance) C4'-P energy: -10.831 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -16.161 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: 478 Temperature: 1.150000 Total energy: -190.852096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.852096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.852096 (E_RNA) where: Base-Base interactions energy: -126.355 where: short stacking energy: -63.895 Base-Backbone interact. energy: -0.001 local terms energy: -64.495919 where: bonds (distance) C4'-P energy: -10.040 bonds (distance) P-C4' energy: -11.148 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -18.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -84.629283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.629283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.629283 (E_RNA) where: Base-Base interactions energy: -31.360 where: short stacking energy: -27.936 Base-Backbone interact. energy: 3.178 local terms energy: -56.447774 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -87.612324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.612324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.612324 (E_RNA) where: Base-Base interactions energy: -32.336 where: short stacking energy: -27.660 Base-Backbone interact. energy: -0.074 local terms energy: -55.202113 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -10.994 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -81.494198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.494198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.494198 (E_RNA) where: Base-Base interactions energy: -39.673 where: short stacking energy: -28.072 Base-Backbone interact. energy: 2.356 local terms energy: -44.177007 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -10.254 flat angles C4'-P-C4' energy: -8.178 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -76.453546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.453546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.453546 (E_RNA) where: Base-Base interactions energy: -29.375 where: short stacking energy: -17.768 Base-Backbone interact. energy: -0.622 local terms energy: -46.456430 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -3.825 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: -1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -209.377091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.377091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.377091 (E_RNA) where: Base-Base interactions energy: -136.599 where: short stacking energy: -60.418 Base-Backbone interact. energy: -0.011 local terms energy: -72.766476 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -228.542832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.542832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.542832 (E_RNA) where: Base-Base interactions energy: -153.784 where: short stacking energy: -59.582 Base-Backbone interact. energy: 0.239 local terms energy: -74.998114 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -235.641592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.641592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.641592 (E_RNA) where: Base-Base interactions energy: -161.172 where: short stacking energy: -59.948 Base-Backbone interact. energy: -0.243 local terms energy: -74.226424 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -199.866374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.866374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.866374 (E_RNA) where: Base-Base interactions energy: -129.782 where: short stacking energy: -63.188 Base-Backbone interact. energy: -0.119 local terms energy: -69.966233 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -11.576 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -184.409641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.409641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.409641 (E_RNA) where: Base-Base interactions energy: -117.509 where: short stacking energy: -55.411 Base-Backbone interact. energy: -0.101 local terms energy: -66.800338 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -15.845 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: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -181.954224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.954224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.954224 (E_RNA) where: Base-Base interactions energy: -116.803 where: short stacking energy: -59.059 Base-Backbone interact. energy: -0.121 local terms energy: -65.029951 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -102.343669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.343669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.343669 (E_RNA) where: Base-Base interactions energy: -44.567 where: short stacking energy: -42.779 Base-Backbone interact. energy: -0.162 local terms energy: -57.614225 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -4.820 tors. eta vs tors. theta energy: -10.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -88.854438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.854438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.854438 (E_RNA) where: Base-Base interactions energy: -41.338 where: short stacking energy: -39.825 Base-Backbone interact. energy: -0.125 local terms energy: -47.392002 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -7.730 flat angles C4'-P-C4' energy: -12.022 flat angles P-C4'-P energy: -10.235 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: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -87.570057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.570057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.570057 (E_RNA) where: Base-Base interactions energy: -31.671 where: short stacking energy: -31.133 Base-Backbone interact. energy: -0.570 local terms energy: -55.329229 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: 0.150 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: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -88.094730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.094730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.094730 (E_RNA) where: Base-Base interactions energy: -33.904 where: short stacking energy: -33.904 Base-Backbone interact. energy: -0.075 local terms energy: -54.114801 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -7.228 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -237.771726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.771726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.771726 (E_RNA) where: Base-Base interactions energy: -156.597 where: short stacking energy: -59.779 Base-Backbone interact. energy: -0.184 local terms energy: -80.990884 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -204.357279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.357279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.357279 (E_RNA) where: Base-Base interactions energy: -131.578 where: short stacking energy: -53.473 Base-Backbone interact. energy: -0.011 local terms energy: -72.769166 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -207.745191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.745191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.745191 (E_RNA) where: Base-Base interactions energy: -132.324 where: short stacking energy: -68.310 Base-Backbone interact. energy: -0.002 local terms energy: -75.418839 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -221.993316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.993316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.993316 (E_RNA) where: Base-Base interactions energy: -148.940 where: short stacking energy: -62.462 Base-Backbone interact. energy: -0.658 local terms energy: -72.395164 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -189.263513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.263513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.263513 (E_RNA) where: Base-Base interactions energy: -128.264 where: short stacking energy: -53.240 Base-Backbone interact. energy: -0.763 local terms energy: -60.236434 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -11.413 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: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -171.208263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.208263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.208263 (E_RNA) where: Base-Base interactions energy: -114.492 where: short stacking energy: -43.614 Base-Backbone interact. energy: -0.006 local terms energy: -56.710395 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -5.930 flat angles P-C4'-P energy: -5.311 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -102.091918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.091918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.091918 (E_RNA) where: Base-Base interactions energy: -46.531 where: short stacking energy: -43.057 Base-Backbone interact. energy: -0.295 local terms energy: -55.265858 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -11.782 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -96.454861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.454861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.454861 (E_RNA) where: Base-Base interactions energy: -42.172 where: short stacking energy: -30.387 Base-Backbone interact. energy: -0.236 local terms energy: -54.046646 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -2.339 tors. eta vs tors. theta energy: -9.786 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: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -90.120115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.120115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.120115 (E_RNA) where: Base-Base interactions energy: -44.271 where: short stacking energy: -21.081 Base-Backbone interact. energy: 1.212 local terms energy: -47.061672 where: bonds (distance) C4'-P energy: -10.954 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: 0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -84.369690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.369690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.369690 (E_RNA) where: Base-Base interactions energy: -25.783 where: short stacking energy: -23.095 Base-Backbone interact. energy: -0.108 local terms energy: -58.479173 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -241.090484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.090484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.090484 (E_RNA) where: Base-Base interactions energy: -162.760 where: short stacking energy: -60.414 Base-Backbone interact. energy: -0.084 local terms energy: -78.246800 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -213.518623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.518623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.518623 (E_RNA) where: Base-Base interactions energy: -135.879 where: short stacking energy: -58.673 Base-Backbone interact. energy: -0.006 local terms energy: -77.634157 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -212.475668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.475668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.475668 (E_RNA) where: Base-Base interactions energy: -135.033 where: short stacking energy: -65.680 Base-Backbone interact. energy: -0.001 local terms energy: -77.441930 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -221.644915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.644915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.644915 (E_RNA) where: Base-Base interactions energy: -145.777 where: short stacking energy: -60.057 Base-Backbone interact. energy: -0.138 local terms energy: -75.729785 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -20.710 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: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -187.060431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.060431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.060431 (E_RNA) where: Base-Base interactions energy: -122.812 where: short stacking energy: -60.420 Base-Backbone interact. energy: -0.002 local terms energy: -64.247318 where: bonds (distance) C4'-P energy: -7.990 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -167.426830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.426830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.426830 (E_RNA) where: Base-Base interactions energy: -107.654 where: short stacking energy: -38.971 Base-Backbone interact. energy: -0.111 local terms energy: -59.662521 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -10.389 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -10.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -89.806731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.806731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.806731 (E_RNA) where: Base-Base interactions energy: -34.313 where: short stacking energy: -29.276 Base-Backbone interact. energy: -0.810 local terms energy: -54.683322 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -7.829 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: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -90.678916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.678916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.678916 (E_RNA) where: Base-Base interactions energy: -38.411 where: short stacking energy: -32.709 Base-Backbone interact. energy: 0.469 local terms energy: -52.736872 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -6.054 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -98.336256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.336256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.336256 (E_RNA) where: Base-Base interactions energy: -49.259 where: short stacking energy: -30.490 Base-Backbone interact. energy: -0.346 local terms energy: -48.731744 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -88.769901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.769901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.769901 (E_RNA) where: Base-Base interactions energy: -39.403 where: short stacking energy: -26.980 Base-Backbone interact. energy: -0.161 local terms energy: -49.205807 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -8.554 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -238.745512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.745512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.745512 (E_RNA) where: Base-Base interactions energy: -165.902 where: short stacking energy: -61.710 Base-Backbone interact. energy: -0.442 local terms energy: -72.401904 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -18.525 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: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -211.424855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.424855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.424855 (E_RNA) where: Base-Base interactions energy: -136.752 where: short stacking energy: -62.358 Base-Backbone interact. energy: -0.001 local terms energy: -74.671978 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -215.600634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.600634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.600634 (E_RNA) where: Base-Base interactions energy: -141.453 where: short stacking energy: -50.784 Base-Backbone interact. energy: -1.099 local terms energy: -73.048685 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -13.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -202.824817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.824817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.824817 (E_RNA) where: Base-Base interactions energy: -124.553 where: short stacking energy: -57.895 Base-Backbone interact. energy: -0.000 local terms energy: -78.271753 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -20.588 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: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -187.146701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.146701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.146701 (E_RNA) where: Base-Base interactions energy: -126.131 where: short stacking energy: -46.724 Base-Backbone interact. energy: -0.418 local terms energy: -60.597974 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -10.339 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -179.748102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.748102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.748102 (E_RNA) where: Base-Base interactions energy: -108.988 where: short stacking energy: -58.588 Base-Backbone interact. energy: -0.031 local terms energy: -70.729606 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -8.377 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: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -88.784623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.784623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.784623 (E_RNA) where: Base-Base interactions energy: -38.297 where: short stacking energy: -38.297 Base-Backbone interact. energy: -0.226 local terms energy: -50.261860 where: bonds (distance) C4'-P energy: -9.651 bonds (distance) P-C4' energy: -9.666 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -4.165 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: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -80.763901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.763901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.763901 (E_RNA) where: Base-Base interactions energy: -26.312 where: short stacking energy: -17.643 Base-Backbone interact. energy: -0.608 local terms energy: -53.844591 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -3.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -77.296861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.296861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.296861 (E_RNA) where: Base-Base interactions energy: -35.811 where: short stacking energy: -26.844 Base-Backbone interact. energy: 0.094 local terms energy: -41.580080 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -7.617 flat angles P-C4'-P energy: -2.306 tors. eta vs tors. theta energy: -1.125 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: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -79.845364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.845364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.845364 (E_RNA) where: Base-Base interactions energy: -25.640 where: short stacking energy: -25.612 Base-Backbone interact. energy: 1.974 local terms energy: -56.179348 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -243.007915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.007915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.007915 (E_RNA) where: Base-Base interactions energy: -168.856 where: short stacking energy: -66.293 Base-Backbone interact. energy: -0.091 local terms energy: -74.061597 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -232.221222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.221222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.221222 (E_RNA) where: Base-Base interactions energy: -152.922 where: short stacking energy: -53.421 Base-Backbone interact. energy: -0.357 local terms energy: -78.942677 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -214.787623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.787623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.787623 (E_RNA) where: Base-Base interactions energy: -143.290 where: short stacking energy: -64.369 Base-Backbone interact. energy: 1.927 local terms energy: -73.424422 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -17.705 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: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -204.377823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.377823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.377823 (E_RNA) where: Base-Base interactions energy: -127.344 where: short stacking energy: -64.155 Base-Backbone interact. energy: 0.436 local terms energy: -77.469570 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -18.927 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: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -193.987011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.987011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.987011 (E_RNA) where: Base-Base interactions energy: -127.907 where: short stacking energy: -56.646 Base-Backbone interact. energy: 0.234 local terms energy: -66.314081 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -11.392 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -12.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -175.301402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.301402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.301402 (E_RNA) where: Base-Base interactions energy: -100.741 where: short stacking energy: -46.608 Base-Backbone interact. energy: -1.242 local terms energy: -73.319045 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -15.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -118.874721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.874721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.874721 (E_RNA) where: Base-Base interactions energy: -65.753 where: short stacking energy: -30.112 Base-Backbone interact. energy: -0.333 local terms energy: -52.788410 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -94.361179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.361179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.361179 (E_RNA) where: Base-Base interactions energy: -38.885 where: short stacking energy: -36.002 Base-Backbone interact. energy: -0.786 local terms energy: -54.690548 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -12.263 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -75.920415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.920415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.920415 (E_RNA) where: Base-Base interactions energy: -27.361 where: short stacking energy: -22.600 Base-Backbone interact. energy: 0.268 local terms energy: -48.827276 where: bonds (distance) C4'-P energy: -11.178 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -9.716 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -85.706435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.706435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.706435 (E_RNA) where: Base-Base interactions energy: -29.689 where: short stacking energy: -24.976 Base-Backbone interact. energy: -0.558 local terms energy: -55.459142 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -7.947 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: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -234.331880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.331880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.331880 (E_RNA) where: Base-Base interactions energy: -156.293 where: short stacking energy: -68.717 Base-Backbone interact. energy: -0.114 local terms energy: -77.924562 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -237.070810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.070810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.070810 (E_RNA) where: Base-Base interactions energy: -164.016 where: short stacking energy: -58.667 Base-Backbone interact. energy: -0.971 local terms energy: -72.084510 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -209.956874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.956874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.956874 (E_RNA) where: Base-Base interactions energy: -144.365 where: short stacking energy: -54.219 Base-Backbone interact. energy: -0.292 local terms energy: -65.300359 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -14.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -209.948064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.948064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.948064 (E_RNA) where: Base-Base interactions energy: -141.423 where: short stacking energy: -64.513 Base-Backbone interact. energy: -0.001 local terms energy: -68.523816 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -10.838 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -16.960 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: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -192.285332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.285332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.285332 (E_RNA) where: Base-Base interactions energy: -126.510 where: short stacking energy: -60.106 Base-Backbone interact. energy: -0.170 local terms energy: -65.605664 where: bonds (distance) C4'-P energy: -9.340 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -178.715932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.715932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.715932 (E_RNA) where: Base-Base interactions energy: -113.376 where: short stacking energy: -53.478 Base-Backbone interact. energy: -0.081 local terms energy: -65.258400 where: bonds (distance) C4'-P energy: -9.002 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -15.832 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: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -98.366840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.366840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.366840 (E_RNA) where: Base-Base interactions energy: -38.658 where: short stacking energy: -38.375 Base-Backbone interact. energy: -0.062 local terms energy: -59.647028 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -6.792 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: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -88.199864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.199864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.199864 (E_RNA) where: Base-Base interactions energy: -39.160 where: short stacking energy: -18.634 Base-Backbone interact. energy: -0.323 local terms energy: -48.717101 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -10.565 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -82.605984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.605984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.605984 (E_RNA) where: Base-Base interactions energy: -33.324 where: short stacking energy: -30.160 Base-Backbone interact. energy: -0.356 local terms energy: -48.926009 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: -1.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -88.360264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.360264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.360264 (E_RNA) where: Base-Base interactions energy: -31.649 where: short stacking energy: -28.256 Base-Backbone interact. energy: -0.072 local terms energy: -56.638958 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -6.229 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: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -233.501596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.501596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.501596 (E_RNA) where: Base-Base interactions energy: -161.527 where: short stacking energy: -65.341 Base-Backbone interact. energy: -0.583 local terms energy: -71.391667 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -205.646666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.646666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.646666 (E_RNA) where: Base-Base interactions energy: -133.255 where: short stacking energy: -60.609 Base-Backbone interact. energy: -0.271 local terms energy: -72.121452 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -231.711381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.711381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.711381 (E_RNA) where: Base-Base interactions energy: -156.129 where: short stacking energy: -56.074 Base-Backbone interact. energy: -0.302 local terms energy: -75.280318 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -16.224 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: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -205.158215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.158215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.158215 (E_RNA) where: Base-Base interactions energy: -134.204 where: short stacking energy: -59.181 Base-Backbone interact. energy: -0.015 local terms energy: -70.939902 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -9.682 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -17.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -199.673870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.673870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.673870 (E_RNA) where: Base-Base interactions energy: -127.923 where: short stacking energy: -62.567 Base-Backbone interact. energy: -0.025 local terms energy: -71.726556 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -11.631 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: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -179.515462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.515462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.515462 (E_RNA) where: Base-Base interactions energy: -110.484 where: short stacking energy: -50.921 Base-Backbone interact. energy: -0.073 local terms energy: -68.958466 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -15.898 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: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -113.327550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.327550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.327550 (E_RNA) where: Base-Base interactions energy: -51.323 where: short stacking energy: -30.789 Base-Backbone interact. energy: -0.499 local terms energy: -61.505437 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -93.347798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.347798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.347798 (E_RNA) where: Base-Base interactions energy: -32.525 where: short stacking energy: -32.525 Base-Backbone interact. energy: -0.883 local terms energy: -59.940203 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -4.503 tors. eta vs tors. theta energy: -11.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -89.693405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.693405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.693405 (E_RNA) where: Base-Base interactions energy: -28.576 where: short stacking energy: -28.576 Base-Backbone interact. energy: 0.235 local terms energy: -61.351710 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -5.652 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: 485 Temperature: 1.350000 Total energy: -91.455007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.455007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.455007 (E_RNA) where: Base-Base interactions energy: -33.404 where: short stacking energy: -33.404 Base-Backbone interact. energy: 0.192 local terms energy: -58.243106 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -5.521 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: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -220.937540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.937540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.937540 (E_RNA) where: Base-Base interactions energy: -149.840 where: short stacking energy: -63.275 Base-Backbone interact. energy: -0.002 local terms energy: -71.094873 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -15.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -230.918377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.918377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.918377 (E_RNA) where: Base-Base interactions energy: -154.384 where: short stacking energy: -62.722 Base-Backbone interact. energy: -0.307 local terms energy: -76.226938 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -17.057 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: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -228.188712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.188712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.188712 (E_RNA) where: Base-Base interactions energy: -155.478 where: short stacking energy: -59.389 Base-Backbone interact. energy: -0.096 local terms energy: -72.614643 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -196.985981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.985981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.985981 (E_RNA) where: Base-Base interactions energy: -127.752 where: short stacking energy: -63.645 Base-Backbone interact. energy: -0.015 local terms energy: -69.218885 where: bonds (distance) C4'-P energy: -10.752 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -15.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -189.013645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.013645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.013645 (E_RNA) where: Base-Base interactions energy: -118.144 where: short stacking energy: -54.786 Base-Backbone interact. energy: -0.477 local terms energy: -70.392385 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -14.630 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: 486 Temperature: 1.150000 Total energy: -163.344280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.344280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.344280 (E_RNA) where: Base-Base interactions energy: -98.453 where: short stacking energy: -45.246 Base-Backbone interact. energy: -0.501 local terms energy: -64.390284 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -96.537715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.537715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.537715 (E_RNA) where: Base-Base interactions energy: -53.158 where: short stacking energy: -36.345 Base-Backbone interact. energy: -0.264 local terms energy: -43.115375 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -10.904 flat angles C4'-P-C4' energy: -9.758 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: 1.943 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: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -94.176584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.176584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.176584 (E_RNA) where: Base-Base interactions energy: -48.166 where: short stacking energy: -27.229 Base-Backbone interact. energy: -1.314 local terms energy: -44.696647 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -9.432 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: 0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -80.486737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.486737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.486737 (E_RNA) where: Base-Base interactions energy: -28.819 where: short stacking energy: -26.359 Base-Backbone interact. energy: -0.790 local terms energy: -50.877856 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -3.119 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: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -85.593149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.593149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.593149 (E_RNA) where: Base-Base interactions energy: -24.488 where: short stacking energy: -19.227 Base-Backbone interact. energy: -0.120 local terms energy: -60.984813 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -206.684714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.684714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.684714 (E_RNA) where: Base-Base interactions energy: -131.700 where: short stacking energy: -64.983 Base-Backbone interact. energy: -0.106 local terms energy: -74.878759 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -20.832 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: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -233.229261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.229261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.229261 (E_RNA) where: Base-Base interactions energy: -162.993 where: short stacking energy: -64.039 Base-Backbone interact. energy: 1.217 local terms energy: -71.453187 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -234.755180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.755180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.755180 (E_RNA) where: Base-Base interactions energy: -158.842 where: short stacking energy: -67.026 Base-Backbone interact. energy: -0.170 local terms energy: -75.743246 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -17.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -194.603491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.603491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.603491 (E_RNA) where: Base-Base interactions energy: -123.413 where: short stacking energy: -55.333 Base-Backbone interact. energy: -0.037 local terms energy: -71.152870 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -10.577 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -191.702396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.702396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.702396 (E_RNA) where: Base-Base interactions energy: -121.801 where: short stacking energy: -55.479 Base-Backbone interact. energy: -1.479 local terms energy: -68.421786 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -127.816367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.816367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.816367 (E_RNA) where: Base-Base interactions energy: -58.343 where: short stacking energy: -33.268 Base-Backbone interact. energy: -0.096 local terms energy: -69.376892 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -9.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -149.292007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.292007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.292007 (E_RNA) where: Base-Base interactions energy: -88.384 where: short stacking energy: -38.780 Base-Backbone interact. energy: -0.216 local terms energy: -60.691858 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -9.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -81.874381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.874381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.874381 (E_RNA) where: Base-Base interactions energy: -34.705 where: short stacking energy: -23.052 Base-Backbone interact. energy: 0.074 local terms energy: -47.244004 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -80.675253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.675253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.675253 (E_RNA) where: Base-Base interactions energy: -30.145 where: short stacking energy: -14.322 Base-Backbone interact. energy: -0.161 local terms energy: -50.369015 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: 1.705 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: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -84.422786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.422786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.422786 (E_RNA) where: Base-Base interactions energy: -29.089 where: short stacking energy: -29.089 Base-Backbone interact. energy: -0.760 local terms energy: -54.574110 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -10.077 flat angles P-C4'-P energy: -3.898 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: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -240.306349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.306349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.306349 (E_RNA) where: Base-Base interactions energy: -155.681 where: short stacking energy: -72.341 Base-Backbone interact. energy: -0.104 local terms energy: -84.521108 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -210.198656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.198656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.198656 (E_RNA) where: Base-Base interactions energy: -132.626 where: short stacking energy: -71.110 Base-Backbone interact. energy: -0.851 local terms energy: -76.721701 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -191.109417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.109417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.109417 (E_RNA) where: Base-Base interactions energy: -116.542 where: short stacking energy: -57.433 Base-Backbone interact. energy: -0.027 local terms energy: -74.540457 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -13.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -195.371944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.371944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.371944 (E_RNA) where: Base-Base interactions energy: -122.023 where: short stacking energy: -55.409 Base-Backbone interact. energy: 0.839 local terms energy: -74.188071 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -19.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -188.594396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.594396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.594396 (E_RNA) where: Base-Base interactions energy: -113.499 where: short stacking energy: -51.712 Base-Backbone interact. energy: -0.324 local terms energy: -74.771905 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -19.404 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: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -119.163680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.163680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.163680 (E_RNA) where: Base-Base interactions energy: -64.170 where: short stacking energy: -32.322 Base-Backbone interact. energy: -1.026 local terms energy: -53.967972 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -1.916 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: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -170.175001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.175001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.175001 (E_RNA) where: Base-Base interactions energy: -105.377 where: short stacking energy: -50.124 Base-Backbone interact. energy: -0.100 local terms energy: -64.697823 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -12.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -90.080801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.080801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.080801 (E_RNA) where: Base-Base interactions energy: -32.890 where: short stacking energy: -32.145 Base-Backbone interact. energy: -0.081 local terms energy: -57.109058 where: bonds (distance) C4'-P energy: -8.061 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -8.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -80.643700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.643700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.643700 (E_RNA) where: Base-Base interactions energy: -44.049 where: short stacking energy: -17.704 Base-Backbone interact. energy: 2.895 local terms energy: -39.490045 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -7.812 flat angles P-C4'-P energy: -4.806 tors. eta vs tors. theta energy: 2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -86.358571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.358571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.358571 (E_RNA) where: Base-Base interactions energy: -29.191 where: short stacking energy: -25.891 Base-Backbone interact. energy: -0.244 local terms energy: -56.924194 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -233.235661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.235661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.235661 (E_RNA) where: Base-Base interactions energy: -152.303 where: short stacking energy: -60.499 Base-Backbone interact. energy: -0.081 local terms energy: -80.851928 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -215.676666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.676666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.676666 (E_RNA) where: Base-Base interactions energy: -140.402 where: short stacking energy: -69.605 Base-Backbone interact. energy: -0.005 local terms energy: -75.270010 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -191.122519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.122519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.122519 (E_RNA) where: Base-Base interactions energy: -120.723 where: short stacking energy: -61.397 Base-Backbone interact. energy: -0.010 local terms energy: -70.390228 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -5.164 tors. eta vs tors. theta energy: -19.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -187.863946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.863946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.863946 (E_RNA) where: Base-Base interactions energy: -123.320 where: short stacking energy: -60.774 Base-Backbone interact. energy: -0.003 local terms energy: -64.540664 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -2.986 tors. eta vs tors. theta energy: -15.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -201.472550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.472550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.472550 (E_RNA) where: Base-Base interactions energy: -133.028 where: short stacking energy: -51.866 Base-Backbone interact. energy: -0.408 local terms energy: -68.036611 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -191.364402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.364402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.364402 (E_RNA) where: Base-Base interactions energy: -119.020 where: short stacking energy: -63.635 Base-Backbone interact. energy: -0.050 local terms energy: -72.293883 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -10.078 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -112.492732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.492732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.492732 (E_RNA) where: Base-Base interactions energy: -63.145 where: short stacking energy: -30.277 Base-Backbone interact. energy: 0.358 local terms energy: -49.705895 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -10.566 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -98.785386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.785386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.785386 (E_RNA) where: Base-Base interactions energy: -38.266 where: short stacking energy: -30.764 Base-Backbone interact. energy: -0.035 local terms energy: -60.483494 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -4.851 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: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -87.333540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.333540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.333540 (E_RNA) where: Base-Base interactions energy: -33.999 where: short stacking energy: -30.920 Base-Backbone interact. energy: -1.024 local terms energy: -52.311054 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -3.126 tors. eta vs tors. theta energy: -3.722 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: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -87.692984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.692984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.692984 (E_RNA) where: Base-Base interactions energy: -34.163 where: short stacking energy: -30.529 Base-Backbone interact. energy: 0.183 local terms energy: -53.713320 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: 0.252 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: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -235.757530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.757530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.757530 (E_RNA) where: Base-Base interactions energy: -151.638 where: short stacking energy: -72.625 Base-Backbone interact. energy: -0.968 local terms energy: -83.151738 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -19.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -216.263749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.263749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.263749 (E_RNA) where: Base-Base interactions energy: -137.023 where: short stacking energy: -72.212 Base-Backbone interact. energy: -0.010 local terms energy: -79.230626 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -204.001856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.001856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.001856 (E_RNA) where: Base-Base interactions energy: -132.337 where: short stacking energy: -60.589 Base-Backbone interact. energy: -0.132 local terms energy: -71.532403 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -171.437606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.437606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.437606 (E_RNA) where: Base-Base interactions energy: -109.784 where: short stacking energy: -50.136 Base-Backbone interact. energy: -0.034 local terms energy: -61.619615 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -3.007 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -183.915343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.915343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.915343 (E_RNA) where: Base-Base interactions energy: -108.024 where: short stacking energy: -46.531 Base-Backbone interact. energy: -1.069 local terms energy: -74.823034 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -13.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -178.686517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.686517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.686517 (E_RNA) where: Base-Base interactions energy: -111.907 where: short stacking energy: -51.761 Base-Backbone interact. energy: -0.195 local terms energy: -66.584247 where: bonds (distance) C4'-P energy: -10.615 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -14.025 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: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -99.304631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.304631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.304631 (E_RNA) where: Base-Base interactions energy: -45.410 where: short stacking energy: -35.121 Base-Backbone interact. energy: -0.027 local terms energy: -53.867509 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -8.160 flat angles P-C4'-P energy: -11.252 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: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -88.553023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.553023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.553023 (E_RNA) where: Base-Base interactions energy: -38.800 where: short stacking energy: -38.800 Base-Backbone interact. energy: -0.004 local terms energy: -49.748259 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: -5.476 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: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -105.237713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.237713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.237713 (E_RNA) where: Base-Base interactions energy: -54.241 where: short stacking energy: -39.934 Base-Backbone interact. energy: -0.029 local terms energy: -50.967450 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -6.281 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -8.092 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: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -91.051384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.051384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.051384 (E_RNA) where: Base-Base interactions energy: -37.107 where: short stacking energy: -37.107 Base-Backbone interact. energy: -0.007 local terms energy: -53.936817 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -12.325 flat angles C4'-P-C4' energy: -11.353 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -9.852 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: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -236.681027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.681027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.681027 (E_RNA) where: Base-Base interactions energy: -164.172 where: short stacking energy: -57.892 Base-Backbone interact. energy: -0.179 local terms energy: -72.329560 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -11.171 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -213.372000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.372000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.372000 (E_RNA) where: Base-Base interactions energy: -140.476 where: short stacking energy: -58.441 Base-Backbone interact. energy: -0.155 local terms energy: -72.741384 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -17.853 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: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -188.359880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.359880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.359880 (E_RNA) where: Base-Base interactions energy: -119.486 where: short stacking energy: -59.345 Base-Backbone interact. energy: -0.015 local terms energy: -68.859081 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -14.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -189.450202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.450202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.450202 (E_RNA) where: Base-Base interactions energy: -119.476 where: short stacking energy: -48.452 Base-Backbone interact. energy: -0.007 local terms energy: -69.967476 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -10.879 flat angles P-C4'-P energy: -10.059 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: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -180.874959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.874959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.874959 (E_RNA) where: Base-Base interactions energy: -112.070 where: short stacking energy: -63.032 Base-Backbone interact. energy: -0.003 local terms energy: -68.801752 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -19.463 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: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -181.487819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.487819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.487819 (E_RNA) where: Base-Base interactions energy: -118.744 where: short stacking energy: -47.254 Base-Backbone interact. energy: -0.145 local terms energy: -62.599398 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -15.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -104.725810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.725810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.725810 (E_RNA) where: Base-Base interactions energy: -43.889 where: short stacking energy: -29.329 Base-Backbone interact. energy: -0.738 local terms energy: -60.099323 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -3.639 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: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -90.670218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.670218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.670218 (E_RNA) where: Base-Base interactions energy: -29.194 where: short stacking energy: -29.082 Base-Backbone interact. energy: -0.021 local terms energy: -61.455215 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -93.355948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.355948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.355948 (E_RNA) where: Base-Base interactions energy: -41.638 where: short stacking energy: -34.492 Base-Backbone interact. energy: -0.117 local terms energy: -51.600894 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -77.583898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.583898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.583898 (E_RNA) where: Base-Base interactions energy: -30.287 where: short stacking energy: -30.287 Base-Backbone interact. energy: 0.010 local terms energy: -47.307421 where: bonds (distance) C4'-P energy: -8.703 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -1.152 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: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -233.840349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.840349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.840349 (E_RNA) where: Base-Base interactions energy: -161.531 where: short stacking energy: -69.384 Base-Backbone interact. energy: -0.390 local terms energy: -71.919276 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -14.589 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: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -198.286946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.286946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.286946 (E_RNA) where: Base-Base interactions energy: -129.988 where: short stacking energy: -52.327 Base-Backbone interact. energy: -0.100 local terms energy: -68.198982 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -10.757 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: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -176.669335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.669335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.669335 (E_RNA) where: Base-Base interactions energy: -105.703 where: short stacking energy: -61.703 Base-Backbone interact. energy: -0.035 local terms energy: -70.931527 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -18.029 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: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -196.100011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.100011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.100011 (E_RNA) where: Base-Base interactions energy: -112.784 where: short stacking energy: -60.379 Base-Backbone interact. energy: -0.037 local terms energy: -83.279150 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -191.637661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.637661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.637661 (E_RNA) where: Base-Base interactions energy: -121.308 where: short stacking energy: -58.513 Base-Backbone interact. energy: 0.044 local terms energy: -70.373694 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -16.265 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: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -177.986775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.986775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.986775 (E_RNA) where: Base-Base interactions energy: -109.607 where: short stacking energy: -46.534 Base-Backbone interact. energy: -0.223 local terms energy: -68.156752 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -7.974 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: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -100.898187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.898187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.898187 (E_RNA) where: Base-Base interactions energy: -41.214 where: short stacking energy: -40.440 Base-Backbone interact. energy: 0.447 local terms energy: -60.131027 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -104.653360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.653360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.653360 (E_RNA) where: Base-Base interactions energy: -38.135 where: short stacking energy: -38.135 Base-Backbone interact. energy: -0.835 local terms energy: -65.683167 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -99.856701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.856701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.856701 (E_RNA) where: Base-Base interactions energy: -47.625 where: short stacking energy: -28.956 Base-Backbone interact. energy: 0.220 local terms energy: -52.451921 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -6.621 flat angles P-C4'-P energy: -10.277 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: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -81.764525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.764525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.764525 (E_RNA) where: Base-Base interactions energy: -24.376 where: short stacking energy: -17.322 Base-Backbone interact. energy: 0.131 local terms energy: -57.520318 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: 2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -236.343156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.343156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.343156 (E_RNA) where: Base-Base interactions energy: -153.434 where: short stacking energy: -60.950 Base-Backbone interact. energy: -0.112 local terms energy: -82.797278 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -207.716081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.716081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.716081 (E_RNA) where: Base-Base interactions energy: -131.093 where: short stacking energy: -67.929 Base-Backbone interact. energy: -0.006 local terms energy: -76.617762 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -178.401639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.401639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.401639 (E_RNA) where: Base-Base interactions energy: -108.484 where: short stacking energy: -38.196 Base-Backbone interact. energy: -0.143 local terms energy: -69.775139 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -204.649535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.649535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.649535 (E_RNA) where: Base-Base interactions energy: -130.366 where: short stacking energy: -58.583 Base-Backbone interact. energy: -0.111 local terms energy: -74.172850 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -14.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -190.537702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.537702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.537702 (E_RNA) where: Base-Base interactions energy: -116.932 where: short stacking energy: -59.765 Base-Backbone interact. energy: -0.178 local terms energy: -73.427322 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -172.277042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.277042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.277042 (E_RNA) where: Base-Base interactions energy: -106.650 where: short stacking energy: -42.311 Base-Backbone interact. energy: -0.069 local terms energy: -65.558005 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -10.814 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: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -95.710195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.710195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.710195 (E_RNA) where: Base-Base interactions energy: -34.199 where: short stacking energy: -32.739 Base-Backbone interact. energy: -0.088 local terms energy: -61.423565 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -3.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -102.773547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.773547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.773547 (E_RNA) where: Base-Base interactions energy: -55.031 where: short stacking energy: -29.305 Base-Backbone interact. energy: -2.210 local terms energy: -45.532373 where: bonds (distance) C4'-P energy: -8.329 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -8.678 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: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -97.975440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.975440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.975440 (E_RNA) where: Base-Base interactions energy: -54.799 where: short stacking energy: -24.335 Base-Backbone interact. energy: 1.459 local terms energy: -44.635616 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -9.036 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: 2.773 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: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -78.382564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.382564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.382564 (E_RNA) where: Base-Base interactions energy: -24.337 where: short stacking energy: -24.337 Base-Backbone interact. energy: 0.891 local terms energy: -54.935928 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -9.400 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -239.870381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.870381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.870381 (E_RNA) where: Base-Base interactions energy: -167.090 where: short stacking energy: -62.169 Base-Backbone interact. energy: -0.426 local terms energy: -72.354076 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -20.791 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: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -199.062694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.062694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.062694 (E_RNA) where: Base-Base interactions energy: -126.411 where: short stacking energy: -62.362 Base-Backbone interact. energy: -0.003 local terms energy: -72.649139 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -15.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -212.447738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.447738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.447738 (E_RNA) where: Base-Base interactions energy: -136.007 where: short stacking energy: -57.000 Base-Backbone interact. energy: -0.002 local terms energy: -76.438947 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -192.866229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.866229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.866229 (E_RNA) where: Base-Base interactions energy: -116.532 where: short stacking energy: -56.187 Base-Backbone interact. energy: -0.728 local terms energy: -75.606743 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -14.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -180.385260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.385260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.385260 (E_RNA) where: Base-Base interactions energy: -111.761 where: short stacking energy: -51.910 Base-Backbone interact. energy: -0.101 local terms energy: -68.523207 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -13.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -173.594977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.594977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.594977 (E_RNA) where: Base-Base interactions energy: -113.960 where: short stacking energy: -47.467 Base-Backbone interact. energy: 0.063 local terms energy: -59.698229 where: bonds (distance) C4'-P energy: -5.551 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -11.896 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: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -86.019946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.019946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.019946 (E_RNA) where: Base-Base interactions energy: -40.572 where: short stacking energy: -30.181 Base-Backbone interact. energy: 2.107 local terms energy: -47.554913 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -11.737 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: 0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -103.221997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.221997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.221997 (E_RNA) where: Base-Base interactions energy: -52.760 where: short stacking energy: -27.313 Base-Backbone interact. energy: 0.597 local terms energy: -51.059921 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -10.745 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -9.766 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: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -85.906497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.906497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.906497 (E_RNA) where: Base-Base interactions energy: -33.695 where: short stacking energy: -29.033 Base-Backbone interact. energy: -0.973 local terms energy: -51.238542 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -2.856 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: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -80.613955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.613955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.613955 (E_RNA) where: Base-Base interactions energy: -24.745 where: short stacking energy: -24.314 Base-Backbone interact. energy: -0.224 local terms energy: -55.645271 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -11.722 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: 0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -238.800009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.800009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.800009 (E_RNA) where: Base-Base interactions energy: -155.977 where: short stacking energy: -67.108 Base-Backbone interact. energy: -0.691 local terms energy: -82.132025 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -18.024 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: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -205.887963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.887963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.887963 (E_RNA) where: Base-Base interactions energy: -126.597 where: short stacking energy: -62.827 Base-Backbone interact. energy: -0.100 local terms energy: -79.190249 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -193.796176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.796176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.796176 (E_RNA) where: Base-Base interactions energy: -118.336 where: short stacking energy: -56.620 Base-Backbone interact. energy: 0.871 local terms energy: -76.331415 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -190.260410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.260410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.260410 (E_RNA) where: Base-Base interactions energy: -116.031 where: short stacking energy: -56.831 Base-Backbone interact. energy: -0.037 local terms energy: -74.192828 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -14.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -190.557563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.557563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.557563 (E_RNA) where: Base-Base interactions energy: -117.963 where: short stacking energy: -56.697 Base-Backbone interact. energy: -1.629 local terms energy: -70.965835 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -14.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -173.604612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.604612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.604612 (E_RNA) where: Base-Base interactions energy: -111.677 where: short stacking energy: -43.337 Base-Backbone interact. energy: 0.146 local terms energy: -62.072987 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -10.187 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -11.029 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: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -113.240310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.240310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.240310 (E_RNA) where: Base-Base interactions energy: -53.238 where: short stacking energy: -46.906 Base-Backbone interact. energy: -0.001 local terms energy: -60.001639 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -11.469 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -90.772682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.772682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.772682 (E_RNA) where: Base-Base interactions energy: -47.691 where: short stacking energy: -25.831 Base-Backbone interact. energy: 0.430 local terms energy: -43.510926 where: bonds (distance) C4'-P energy: -9.105 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -3.229 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: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -76.871856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.871856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.871856 (E_RNA) where: Base-Base interactions energy: -31.151 where: short stacking energy: -24.445 Base-Backbone interact. energy: 1.088 local terms energy: -46.809235 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -8.153 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: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -89.196454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.196454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.196454 (E_RNA) where: Base-Base interactions energy: -27.709 where: short stacking energy: -27.709 Base-Backbone interact. energy: -0.137 local terms energy: -61.350976 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -232.459362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.459362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.459362 (E_RNA) where: Base-Base interactions energy: -163.742 where: short stacking energy: -68.121 Base-Backbone interact. energy: -1.176 local terms energy: -67.541354 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -12.839 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -15.767 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: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -209.517261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.517261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.517261 (E_RNA) where: Base-Base interactions energy: -133.659 where: short stacking energy: -76.436 Base-Backbone interact. energy: -0.005 local terms energy: -75.852880 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -21.795 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: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -193.101527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.101527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.101527 (E_RNA) where: Base-Base interactions energy: -122.493 where: short stacking energy: -54.913 Base-Backbone interact. energy: -0.026 local terms energy: -70.582701 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -197.206111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.206111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.206111 (E_RNA) where: Base-Base interactions energy: -123.518 where: short stacking energy: -54.105 Base-Backbone interact. energy: -0.165 local terms energy: -73.523334 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -14.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -189.571507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.571507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.571507 (E_RNA) where: Base-Base interactions energy: -128.103 where: short stacking energy: -49.175 Base-Backbone interact. energy: 0.653 local terms energy: -62.121244 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -7.182 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -9.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -164.095341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.095341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.095341 (E_RNA) where: Base-Base interactions energy: -106.871 where: short stacking energy: -48.916 Base-Backbone interact. energy: -0.135 local terms energy: -57.089962 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -7.325 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: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -137.863089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.863089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.863089 (E_RNA) where: Base-Base interactions energy: -79.810 where: short stacking energy: -44.647 Base-Backbone interact. energy: -0.158 local terms energy: -57.894820 where: bonds (distance) C4'-P energy: -8.463 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -8.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -136.103185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.103185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.103185 (E_RNA) where: Base-Base interactions energy: -82.510 where: short stacking energy: -37.692 Base-Backbone interact. energy: -1.109 local terms energy: -52.484187 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -7.894 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -102.445508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.445508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.445508 (E_RNA) where: Base-Base interactions energy: -58.173 where: short stacking energy: -42.291 Base-Backbone interact. energy: -0.121 local terms energy: -44.151615 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -0.444 tors. eta vs tors. theta energy: -8.671 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: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -85.982252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.982252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.982252 (E_RNA) where: Base-Base interactions energy: -37.655 where: short stacking energy: -34.646 Base-Backbone interact. energy: -0.610 local terms energy: -47.717129 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -235.624949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.624949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.624949 (E_RNA) where: Base-Base interactions energy: -157.798 where: short stacking energy: -64.236 Base-Backbone interact. energy: -0.108 local terms energy: -77.718192 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -203.435056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.435056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.435056 (E_RNA) where: Base-Base interactions energy: -124.862 where: short stacking energy: -54.538 Base-Backbone interact. energy: -0.128 local terms energy: -78.444469 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -206.360611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.360611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.360611 (E_RNA) where: Base-Base interactions energy: -124.655 where: short stacking energy: -64.374 Base-Backbone interact. energy: -0.253 local terms energy: -81.453421 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -190.103946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.103946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.103946 (E_RNA) where: Base-Base interactions energy: -118.225 where: short stacking energy: -54.636 Base-Backbone interact. energy: -0.918 local terms energy: -70.961162 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -13.541 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -17.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -192.834389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.834389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.834389 (E_RNA) where: Base-Base interactions energy: -118.734 where: short stacking energy: -61.745 Base-Backbone interact. energy: -0.160 local terms energy: -73.940256 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -15.440 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: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -185.261913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.261913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.261913 (E_RNA) where: Base-Base interactions energy: -119.177 where: short stacking energy: -42.392 Base-Backbone interact. energy: -0.076 local terms energy: -66.008920 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -12.333 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: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -126.964241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.964241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.964241 (E_RNA) where: Base-Base interactions energy: -68.325 where: short stacking energy: -38.035 Base-Backbone interact. energy: -0.026 local terms energy: -58.612724 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -3.813 tors. eta vs tors. theta energy: -9.090 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: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -132.727834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.727834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.727834 (E_RNA) where: Base-Base interactions energy: -77.512 where: short stacking energy: -41.904 Base-Backbone interact. energy: 0.934 local terms energy: -56.149893 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -8.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -107.350918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.350918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.350918 (E_RNA) where: Base-Base interactions energy: -65.513 where: short stacking energy: -30.305 Base-Backbone interact. energy: 0.457 local terms energy: -42.294630 where: bonds (distance) C4'-P energy: -11.285 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -8.460 flat angles P-C4'-P energy: -8.196 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: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -78.245159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.245159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.245159 (E_RNA) where: Base-Base interactions energy: -25.210 where: short stacking energy: -24.293 Base-Backbone interact. energy: -0.079 local terms energy: -52.955841 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -11.012 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -235.719116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.719116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.719116 (E_RNA) where: Base-Base interactions energy: -164.482 where: short stacking energy: -65.176 Base-Backbone interact. energy: 1.610 local terms energy: -72.847126 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -21.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -198.333370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.333370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.333370 (E_RNA) where: Base-Base interactions energy: -129.285 where: short stacking energy: -61.352 Base-Backbone interact. energy: -0.527 local terms energy: -68.521648 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -9.871 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: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -203.447960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.447960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.447960 (E_RNA) where: Base-Base interactions energy: -135.788 where: short stacking energy: -60.363 Base-Backbone interact. energy: -0.214 local terms energy: -67.445342 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -18.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -189.242412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.242412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.242412 (E_RNA) where: Base-Base interactions energy: -121.188 where: short stacking energy: -56.678 Base-Backbone interact. energy: -0.003 local terms energy: -68.051438 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -188.233637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.233637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.233637 (E_RNA) where: Base-Base interactions energy: -117.537 where: short stacking energy: -62.658 Base-Backbone interact. energy: -0.935 local terms energy: -69.761092 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -11.286 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -178.148699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.148699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.148699 (E_RNA) where: Base-Base interactions energy: -111.091 where: short stacking energy: -52.493 Base-Backbone interact. energy: -0.616 local terms energy: -66.441307 where: bonds (distance) C4'-P energy: -11.724 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -143.529637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.529637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.529637 (E_RNA) where: Base-Base interactions energy: -81.485 where: short stacking energy: -34.202 Base-Backbone interact. energy: -1.029 local terms energy: -61.015279 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -8.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -94.510788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.510788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.510788 (E_RNA) where: Base-Base interactions energy: -41.067 where: short stacking energy: -16.759 Base-Backbone interact. energy: -0.050 local terms energy: -53.394246 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -5.433 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: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -105.529438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.529438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.529438 (E_RNA) where: Base-Base interactions energy: -50.169 where: short stacking energy: -26.541 Base-Backbone interact. energy: 0.054 local terms energy: -55.414765 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -9.851 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: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -89.472445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.472445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.472445 (E_RNA) where: Base-Base interactions energy: -39.961 where: short stacking energy: -20.012 Base-Backbone interact. energy: 0.333 local terms energy: -49.843689 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -241.340385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.340385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.340385 (E_RNA) where: Base-Base interactions energy: -167.268 where: short stacking energy: -64.191 Base-Backbone interact. energy: -2.036 local terms energy: -72.036266 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -202.225773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.225773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.225773 (E_RNA) where: Base-Base interactions energy: -130.736 where: short stacking energy: -54.294 Base-Backbone interact. energy: 0.470 local terms energy: -71.959181 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -13.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -200.125605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.125605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.125605 (E_RNA) where: Base-Base interactions energy: -131.394 where: short stacking energy: -55.528 Base-Backbone interact. energy: -0.395 local terms energy: -68.337107 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -17.929 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: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -192.366408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.366408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.366408 (E_RNA) where: Base-Base interactions energy: -119.669 where: short stacking energy: -56.651 Base-Backbone interact. energy: -0.057 local terms energy: -72.639932 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -16.653 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: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -186.147984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.147984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.147984 (E_RNA) where: Base-Base interactions energy: -118.219 where: short stacking energy: -58.173 Base-Backbone interact. energy: -0.061 local terms energy: -67.867104 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -3.933 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -177.309372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.309372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.309372 (E_RNA) where: Base-Base interactions energy: -109.539 where: short stacking energy: -47.737 Base-Backbone interact. energy: -0.050 local terms energy: -67.720526 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -12.243 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: 499 Temperature: 1.200000 Total energy: -151.660803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.660803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.660803 (E_RNA) where: Base-Base interactions energy: -88.137 where: short stacking energy: -49.280 Base-Backbone interact. energy: -0.200 local terms energy: -63.324114 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -9.427 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: 499 Temperature: 1.250000 Total energy: -84.498277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.498277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.498277 (E_RNA) where: Base-Base interactions energy: -29.869 where: short stacking energy: -25.984 Base-Backbone interact. energy: -0.108 local terms energy: -54.521849 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -2.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -80.131633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.131633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.131633 (E_RNA) where: Base-Base interactions energy: -25.490 where: short stacking energy: -22.350 Base-Backbone interact. energy: -0.234 local terms energy: -54.408461 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: 2.125 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: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -84.775660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.775660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.775660 (E_RNA) where: Base-Base interactions energy: -37.886 where: short stacking energy: -22.067 Base-Backbone interact. energy: -0.096 local terms energy: -46.793020 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -10.741 flat angles P-C4'-P energy: -9.121 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: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -237.432158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.432158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.432158 (E_RNA) where: Base-Base interactions energy: -162.853 where: short stacking energy: -60.386 Base-Backbone interact. energy: -0.087 local terms energy: -74.492108 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -205.030461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.030461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.030461 (E_RNA) where: Base-Base interactions energy: -124.454 where: short stacking energy: -54.490 Base-Backbone interact. energy: -0.118 local terms energy: -80.458416 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -13.480 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: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -199.308354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.308354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.308354 (E_RNA) where: Base-Base interactions energy: -130.087 where: short stacking energy: -54.413 Base-Backbone interact. energy: -0.031 local terms energy: -69.190652 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -15.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -183.131998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.131998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.131998 (E_RNA) where: Base-Base interactions energy: -117.326 where: short stacking energy: -51.346 Base-Backbone interact. energy: -0.033 local terms energy: -65.773012 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -12.762 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -14.299 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: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -193.900897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.900897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.900897 (E_RNA) where: Base-Base interactions energy: -120.040 where: short stacking energy: -59.277 Base-Backbone interact. energy: -0.127 local terms energy: -73.734050 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -19.356 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: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -181.077251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.077251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.077251 (E_RNA) where: Base-Base interactions energy: -117.278 where: short stacking energy: -57.685 Base-Backbone interact. energy: -0.001 local terms energy: -63.797986 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -16.314 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: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -167.664303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.664303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.664303 (E_RNA) where: Base-Base interactions energy: -101.642 where: short stacking energy: -60.772 Base-Backbone interact. energy: -0.096 local terms energy: -65.925539 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -11.108 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -16.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -100.097957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.097957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.097957 (E_RNA) where: Base-Base interactions energy: -40.424 where: short stacking energy: -40.424 Base-Backbone interact. energy: -0.019 local terms energy: -59.654797 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -7.144 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -11.291 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: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -83.067606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.067606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.067606 (E_RNA) where: Base-Base interactions energy: -24.433 where: short stacking energy: -17.301 Base-Backbone interact. energy: 0.969 local terms energy: -59.604226 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -0.438 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: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -81.235042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.235042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.235042 (E_RNA) where: Base-Base interactions energy: -36.794 where: short stacking energy: -31.770 Base-Backbone interact. energy: -0.577 local terms energy: -43.863933 where: bonds (distance) C4'-P energy: -5.436 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -237.861188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.861188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.861188 (E_RNA) where: Base-Base interactions energy: -164.782 where: short stacking energy: -61.706 Base-Backbone interact. energy: -0.266 local terms energy: -72.813127 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -16.688 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: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -210.238986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.238986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.238986 (E_RNA) where: Base-Base interactions energy: -129.936 where: short stacking energy: -69.524 Base-Backbone interact. energy: -0.103 local terms energy: -80.199655 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -20.453 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: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -209.979060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.979060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.979060 (E_RNA) where: Base-Base interactions energy: -133.337 where: short stacking energy: -66.881 Base-Backbone interact. energy: -0.760 local terms energy: -75.881203 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -187.779900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.779900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.779900 (E_RNA) where: Base-Base interactions energy: -114.973 where: short stacking energy: -56.487 Base-Backbone interact. energy: -0.003 local terms energy: -72.803787 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -180.634413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.634413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.634413 (E_RNA) where: Base-Base interactions energy: -113.939 where: short stacking energy: -45.669 Base-Backbone interact. energy: -0.151 local terms energy: -66.544765 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -183.407973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.407973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.407973 (E_RNA) where: Base-Base interactions energy: -113.447 where: short stacking energy: -55.428 Base-Backbone interact. energy: 1.589 local terms energy: -71.549176 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -11.504 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -167.525650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.525650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.525650 (E_RNA) where: Base-Base interactions energy: -104.713 where: short stacking energy: -46.060 Base-Backbone interact. energy: -0.017 local terms energy: -62.795512 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -13.709 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: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -90.639354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.639354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.639354 (E_RNA) where: Base-Base interactions energy: -35.035 where: short stacking energy: -31.046 Base-Backbone interact. energy: -1.390 local terms energy: -54.214937 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -4.070 tors. eta vs tors. theta energy: -9.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -107.516558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.516558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.516558 (E_RNA) where: Base-Base interactions energy: -48.928 where: short stacking energy: -48.928 Base-Backbone interact. energy: -0.115 local terms energy: -58.474460 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -3.317 tors. eta vs tors. theta energy: -11.599 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: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -81.975269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.975269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.975269 (E_RNA) where: Base-Base interactions energy: -32.361 where: short stacking energy: -27.765 Base-Backbone interact. energy: 0.451 local terms energy: -50.065400 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 12063149 moves confirmed later: 13299481 all moves confirmed: 25362630 percent of confirmed moves: 3.170329 current total energy: -218.131016 recalc. total energy: -218.131016 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14830383 moves confirmed later: 16937985 all moves confirmed: 31768368 percent of confirmed moves: 3.971046 current total energy: -172.898865 recalc. total energy: -172.898865 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 19305043 moves confirmed later: 22904334 all moves confirmed: 42209377 percent of confirmed moves: 5.276172 current total energy: -159.489733 recalc. total energy: -159.489733 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 21062340 moves confirmed later: 25193508 all moves confirmed: 46255848 percent of confirmed moves: 5.781981 current total energy: -132.590348 recalc. total energy: -132.590348 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15890501 moves confirmed later: 18295100 all moves confirmed: 34185601 percent of confirmed moves: 4.273200 current total energy: -128.265425 recalc. total energy: -128.265425 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 25332379 moves confirmed later: 30911382 all moves confirmed: 56243761 percent of confirmed moves: 7.030470 current total energy: -104.075772 recalc. total energy: -104.075772 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 18030800 moves confirmed later: 21193666 all moves confirmed: 39224466 percent of confirmed moves: 4.903058 current total energy: -98.890042 recalc. total energy: -98.890042 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 26465082 moves confirmed later: 32378497 all moves confirmed: 58843579 percent of confirmed moves: 7.355447 current total energy: -42.726909 recalc. total energy: -42.726909 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 23687621 moves confirmed later: 28707971 all moves confirmed: 52395592 percent of confirmed moves: 6.549449 current total energy: -55.134787 recalc. total energy: -55.134787 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 17467250 moves confirmed later: 20441492 all moves confirmed: 37908742 percent of confirmed moves: 4.738593 current total energy: -46.053585 recalc. total energy: -46.053585 out arg RESULTS//1/test-9bb48808_01 Time of doing 8000000 iterations: 2248.246 seconds